tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H35N3O6 — CID 59190812

IUPACtert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(C(=O)NCc2cccc(NC(=O)c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)c2)cc1OC
InChIInChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-14-13-21-16-22(9-10-24(21)19-34)29(36)33-25-8-6-7-20(15-25)18-32-28(35)23-11-12-26(38-4)27(17-23)39-5/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyNLTXJWBGVNLQBB-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59190812) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59190812
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Nametert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(C(=O)NCc2cccc(NC(=O)c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)c2)cc1OC
InChIInChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-14-13-21-16-22(9-10-24(21)19-34)29(36)33-25-8-6-7-20(15-25)18-32-28(35)23-11-12-26(38-4)27(17-23)39-5/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyNLTXJWBGVNLQBB-UHFFFAOYSA-N
XLogP5.18
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
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
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
N-[[3-[[2-[(2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056115
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909559
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
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
4-methoxy-3-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190836
N-[2-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55947983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59190812) is tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(C(=O)NCc2cccc(NC(=O)c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)c2)cc1OC.
What is the InChIKey of tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NLTXJWBGVNLQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-14-13-21-16-22(9-10-24(21)19-34)29(36)33-25-8-6-7-20(15-25)18-32-28(35)23-11-12-26(38-4)27(17-23)39-5/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59190812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).