CID 164974180

C122H159B2Br3N9Na3O30 — CID 164974180

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC=O.CCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)OC)c1C)C1CCOCC1.COC(=O)c1cc(Br)cc(CC2CCOCC2)c1C.COC(=O)c1cc(Br)cc(N)c1C.O=C1CCOCC1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+].[Na+].[OH-].c1ccc2c(c1)CNC2
InChIInChI=1S/C31H38N4O3.C24H30N2O3.C16H22BrNO3.C15H19BrO3.C9H10BrNO2.C8H9N.C5H8O2.2C4H6O4.2C2H3BO2.C2H4O.3Na.H2O/c1-5-35(25-10-12-38-13-11-25)29-16-26(34-18-23-8-6-7-9-24(23)19-34)15-27(22(29)4)30(36)32-17-28-20(2)14-21(3)33-31(28)37;1-4-26(20-9-11-29-12-10-20)23-14-21(13-22(17(23)2)24(27)28-3)25-15-18-7-5-6-8-19(18)16-25;1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3;1-10-12(7-11-3-5-19-6-4-11)8-13(16)9-14(10)15(17)18-2;1-5-7(9(12)13-2)3-6(10)4-8(5)11;1-2-4-8-6-9-5-7(8)3-1;6-5-1-3-7-4-2-5;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;1-2-3;;;;/h6-9,14-16,25H,5,10-13,17-19H2,1-4H3,(H,32,36)(H,33,37);5-8,13-14,20H,4,9-12,15-16H2,1-3H3;9-10,13H,4-8H2,1-3H3;8-9,11H,3-7H2,1-2H3;3-4H,11H2,1-2H3;1-4,9H,5-6H2;1-4H2;2*1-2H3;2*1H3;2H,1H3;;;;1H2/q;;;;;;;;;2*-1;;3*+1;/p-1
InChIKeyROWIXPRBAVDNDI-UHFFFAOYSA-M
MW2561.95 g/mol
LogP10.27
Rot. Bonds20

About CID 164974180

CID 164974180 (PubChem CID 164974180) has the molecular formula C122H159B2Br3N9Na3O30 and a molecular weight of 2561.95 g/mol.

Molecular Properties

Compound NameCID 164974180
PubChem CID164974180
Molecular FormulaC122H159B2Br3N9Na3O30
Molecular Weight2561.95 g/mol
Exact Mass2557.86
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC=O.CCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)OC)c1C)C1CCOCC1.COC(=O)c1cc(Br)cc(CC2CCOCC2)c1C.COC(=O)c1cc(Br)cc(N)c1C.O=C1CCOCC1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+].[Na+].[OH-].c1ccc2c(c1)CNC2
InChIInChI=1S/C31H38N4O3.C24H30N2O3.C16H22BrNO3.C15H19BrO3.C9H10BrNO2.C8H9N.C5H8O2.2C4H6O4.2C2H3BO2.C2H4O.3Na.H2O/c1-5-35(25-10-12-38-13-11-25)29-16-26(34-18-23-8-6-7-9-24(23)19-34)15-27(22(29)4)30(36)32-17-28-20(2)14-21(3)33-31(28)37;1-4-26(20-9-11-29-12-10-20)23-14-21(13-22(17(23)2)24(27)28-3)25-15-18-7-5-6-8-19(18)16-25;1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3;1-10-12(7-11-3-5-19-6-4-11)8-13(16)9-14(10)15(17)18-2;1-5-7(9(12)13-2)3-6(10)4-8(5)11;1-2-4-8-6-9-5-7(8)3-1;6-5-1-3-7-4-2-5;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;1-2-3;;;;/h6-9,14-16,25H,5,10-13,17-19H2,1-4H3,(H,32,36)(H,33,37);5-8,13-14,20H,4,9-12,15-16H2,1-3H3;9-10,13H,4-8H2,1-3H3;8-9,11H,3-7H2,1-2H3;3-4H,11H2,1-2H3;1-4,9H,5-6H2;1-4H2;2*1-2H3;2*1H3;2H,1H3;;;;1H2/q;;;;;;;;;2*-1;;3*+1;/p-1
InChIKeyROWIXPRBAVDNDI-UHFFFAOYSA-M
XLogP10.27
TPSA489.50 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002561.95
LogP ≤ 510.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid
CID 165026099
methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 155165037
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
sodium;3-bromo-2-chloro-5-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylbenzamide;bis(2-chloro-5-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-3-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzamide);methane;methyl 5-amino-3-bromo-2-chloro-6-methylbenzoate;methyl 3-amino-5-bromo-2-methylbenzoate;methyl 3-bromo-2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methylbenzoate;methyl 3-bromo-2-chloro-6-methyl-5-(oxan-4-ylmethyl)benzoate;oxan-4-one;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;hydroxide
CID 165082822
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-propan-2-ylbenzamide
CID 90151374
CID 159854255
CID 159854255
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 135179319
acetaldehyde;tert-butyl N-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]-N-methylcarbamate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-2-methylbenzamide;methane;2-methoxyacetaldehyde;methyl 3-amino-2-methylbenzoate;4-methylcyclohexan-1-one;methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-2-methylbenzoate;methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate;methyl 2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate
CID 159183986
5-bromo-3-[[4-[(dimethylamino)methyl]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 163576834
CID 160882478
CID 160882478
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(prop-2-enoylamino)phenyl]benzamide
CID 175321045

Frequently Asked Questions

What is the IUPAC name of CID 164974180?
The IUPAC name of CID 164974180 (CID 164974180) is not available.
What is the SMILES notation for CID 164974180?
The canonical SMILES for CID 164974180 is CC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC=O.CCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)OC)c1C)C1CCOCC1.COC(=O)c1cc(Br)cc(CC2CCOCC2)c1C.COC(=O)c1cc(Br)cc(N)c1C.O=C1CCOCC1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+].[Na+].[OH-].c1ccc2c(c1)CNC2.
What is the InChIKey of CID 164974180?
The InChIKey is ROWIXPRBAVDNDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H38N4O3.C24H30N2O3.C16H22BrNO3.C15H19BrO3.C9H10BrNO2.C8H9N.C5H8O2.2C4H6O4.2C2H3BO2.C2H4O.3Na.H2O/c1-5-35(25-10-12-38-13-11-25)29-16-26(34-18-23-8-6-7-9-24(23)19-34)15-27(22(29)4)30(36)32-17-28-20(2)14-21(3)33-31(28)37;1-4-26(20-9-11-29-12-10-20)23-14-21(13-22(17(23)2)24(27)28-3)25-15-18-7-5-6-8-19(18)16-25;1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3;1-10-12(7-11-3-5-19-6-4-11)8-13(16)9-14(10)15(17)18-2;1-5-7(9(12)13-2)3-6(10)4-8(5)11;1-2-4-8-6-9-5-7(8)3-1;6-5-1-3-7-4-2-5;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;1-2-3;;;;/h6-9,14-16,25H,5,10-13,17-19H2,1-4H3,(H,32,36)(H,33,37);5-8,13-14,20H,4,9-12,15-16H2,1-3H3;9-10,13H,4-8H2,1-3H3;8-9,11H,3-7H2,1-2H3;3-4H,11H2,1-2H3;1-4,9H,5-6H2;1-4H2;2*1-2H3;2*1H3;2H,1H3;;;;1H2/q;;;;;;;;;2*-1;;3*+1;/p-1.
What are the key properties of CID 164974180?
CID 164974180 has a molecular weight of 2561.95 g/mol, XLogP of 10.27, 20 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164974180 is sourced from PubChem (CID 164974180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).