disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide

C129H150IN11Na2O28 — CID 159859502

IUPACdisodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide
SMILESCC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CI.COC(=O)c1cccc(CN(C)C(=O)c2ccc(OC)c(OC)c2)c1.COC(=O)c1cccc(CNC(=O)c2ccc(OC)c(OC)c2)c1.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)c2)cc1OC.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)O)c2)cc1OC.[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C32H37N3O6.C27H29N3O4.C19H21NO5.2C18H19NO5.C14H20N2O2.CH3I.2Na.H2O.H/c1-32(2,3)41-31(38)35-15-14-22-17-26(12-10-25(22)20-35)33-29(36)23-9-7-8-21(16-23)19-34(4)30(37)24-11-13-27(39-5)28(18-24)40-6;1-30(27(32)21-8-10-24(33-2)25(15-21)34-3)17-18-5-4-6-20(13-18)26(31)29-23-9-7-22-16-28-12-11-19(22)14-23;1-20(12-13-6-5-7-15(10-13)19(22)25-4)18(21)14-8-9-16(23-2)17(11-14)24-3;1-22-15-8-7-13(10-16(15)23-2)17(20)19-11-12-5-4-6-14(9-12)18(21)24-3;1-19(11-12-5-4-6-14(9-12)18(21)22)17(20)13-7-8-15(23-2)16(10-13)24-3;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-2;;;;/h7-13,16-18H,14-15,19-20H2,1-6H3,(H,33,36);4-10,13-15,28H,11-12,16-17H2,1-3H3,(H,29,31);5-11H,12H2,1-4H3;4-10H,11H2,1-3H3,(H,19,20);4-10H,11H2,1-3H3,(H,21,22);4-5,8H,6-7,9,15H2,1-3H3;1H3;;;1H2;/q;;;;;;;2*+1;;-1/p-1
InChIKeyHZLKSLFPDGVAPL-UHFFFAOYSA-M
MW2475.55 g/mol
LogP14.81
Rot. Bonds32

About disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide

disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide (PubChem CID 159859502) has the molecular formula C129H150IN11Na2O28 and a molecular weight of 2475.55 g/mol. Its IUPAC name is disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide.

Molecular Properties

Compound Namedisodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide
PubChem CID159859502
Molecular FormulaC129H150IN11Na2O28
Molecular Weight2475.55 g/mol
Exact Mass2473.95
IUPAC Namedisodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide
SMILESCC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CI.COC(=O)c1cccc(CN(C)C(=O)c2ccc(OC)c(OC)c2)c1.COC(=O)c1cccc(CNC(=O)c2ccc(OC)c(OC)c2)c1.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)c2)cc1OC.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)O)c2)cc1OC.[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C32H37N3O6.C27H29N3O4.C19H21NO5.2C18H19NO5.C14H20N2O2.CH3I.2Na.H2O.H/c1-32(2,3)41-31(38)35-15-14-22-17-26(12-10-25(22)20-35)33-29(36)23-9-7-8-21(16-23)19-34(4)30(37)24-11-13-27(39-5)28(18-24)40-6;1-30(27(32)21-8-10-24(33-2)25(15-21)34-3)17-18-5-4-6-20(13-18)26(31)29-23-9-7-22-16-28-12-11-19(22)14-23;1-20(12-13-6-5-7-15(10-13)19(22)25-4)18(21)14-8-9-16(23-2)17(11-14)24-3;1-22-15-8-7-13(10-16(15)23-2)17(20)19-11-12-5-4-6-14(9-12)18(21)24-3;1-19(11-12-5-4-6-14(9-12)18(21)22)17(20)13-7-8-15(23-2)16(10-13)24-3;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-2;;;;/h7-13,16-18H,14-15,19-20H2,1-6H3,(H,33,36);4-10,13-15,28H,11-12,16-17H2,1-3H3,(H,29,31);5-11H,12H2,1-4H3;4-10H,11H2,1-3H3,(H,19,20);4-10H,11H2,1-3H3,(H,21,22);4-5,8H,6-7,9,15H2,1-3H3;1H3;;;1H2;/q;;;;;;;2*+1;;-1/p-1
InChIKeyHZLKSLFPDGVAPL-UHFFFAOYSA-M
XLogP14.81
TPSA477.87 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002475.55
LogP ≤ 514.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide with MolForge

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Related Compounds

tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59190812
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
N-[[3-[(2-amino-2,3-dihydro-1H-inden-5-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 59190838
N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056114
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056115
4-methoxy-3-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190836
N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 66649239
N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 25055574
4-methoxy-3-methyl-N-[[3-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 66649104
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910

Frequently Asked Questions

What is the IUPAC name of disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide?
The IUPAC name of disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide (CID 159859502) is disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide.
What is the SMILES notation for disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide?
The canonical SMILES for disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide is CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1.CI.COC(=O)c1cccc(CN(C)C(=O)c2ccc(OC)c(OC)c2)c1.COC(=O)c1cccc(CNC(=O)c2ccc(OC)c(OC)c2)c1.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)c2)cc1OC.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC.COc1ccc(C(=O)N(C)Cc2cccc(C(=O)O)c2)cc1OC.[H-].[Na+].[Na+].[OH-].
What is the InChIKey of disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide?
The InChIKey is HZLKSLFPDGVAPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37N3O6.C27H29N3O4.C19H21NO5.2C18H19NO5.C14H20N2O2.CH3I.2Na.H2O.H/c1-32(2,3)41-31(38)35-15-14-22-17-26(12-10-25(22)20-35)33-29(36)23-9-7-8-21(16-23)19-34(4)30(37)24-11-13-27(39-5)28(18-24)40-6;1-30(27(32)21-8-10-24(33-2)25(15-21)34-3)17-18-5-4-6-20(13-18)26(31)29-23-9-7-22-16-28-12-11-19(22)14-23;1-20(12-13-6-5-7-15(10-13)19(22)25-4)18(21)14-8-9-16(23-2)17(11-14)24-3;1-22-15-8-7-13(10-16(15)23-2)17(20)19-11-12-5-4-6-14(9-12)18(21)24-3;1-19(11-12-5-4-6-14(9-12)18(21)22)17(20)13-7-8-15(23-2)16(10-13)24-3;1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16;1-2;;;;/h7-13,16-18H,14-15,19-20H2,1-6H3,(H,33,36);4-10,13-15,28H,11-12,16-17H2,1-3H3,(H,29,31);5-11H,12H2,1-4H3;4-10H,11H2,1-3H3,(H,19,20);4-10H,11H2,1-3H3,(H,21,22);4-5,8H,6-7,9,15H2,1-3H3;1H3;;;1H2;/q;;;;;;;2*+1;;-1/p-1.
What are the key properties of disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide?
disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide has a molecular weight of 2475.55 g/mol, XLogP of 14.81, 32 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid;3,4-dimethoxy-N-methyl-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide;hydride;iodomethane;methyl 3-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoate;methyl 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoate;hydroxide is sourced from PubChem (CID 159859502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).