2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid

C31H27N5O3 — CID 171839260

IUPAC2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc3n(c(=O)c2c1)CC1C2N(c4ccc(C#N)cc4C)C[C@]312
InChIInChI=1S/C31H27N5O3/c1-16-10-21(18(3)33-24-7-5-4-6-20(24)29(38)39)26-22(11-16)28(37)35-14-23-27-31(23,30(35)34-26)15-36(27)25-9-8-19(13-32)12-17(25)2/h4-12,18,23,27,33H,14-15H2,1-3H3,(H,38,39)/t18-,23?,27?,31+/m1/s1
InChIKeyVAPNACUDBGDXSM-LYOWGVAXSA-N
MW517.59 g/mol
LogP4.53
Rot. Bonds5

About 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid (PubChem CID 171839260) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid
PubChem CID171839260
Molecular FormulaC31H27N5O3
Molecular Weight517.59 g/mol
Exact Mass517.21
IUPAC Name2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc3n(c(=O)c2c1)CC1C2N(c4ccc(C#N)cc4C)C[C@]312
InChIInChI=1S/C31H27N5O3/c1-16-10-21(18(3)33-24-7-5-4-6-20(24)29(38)39)26-22(11-16)28(37)35-14-23-27-31(23,30(35)34-26)15-36(27)25-9-8-19(13-32)12-17(25)2/h4-12,18,23,27,33H,14-15H2,1-3H3,(H,38,39)/t18-,23?,27?,31+/m1/s1
InChIKeyVAPNACUDBGDXSM-LYOWGVAXSA-N
XLogP4.53
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114
2-[1-[6-cyano-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212634
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[1-[3-cyano-2-[4-(4-cyano-2-methylphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971412
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[[(1R)-1-[(1R,3R)-1,7-dimethyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
CID 171839259
2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid
CID 175992682
2-[1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethylamino]benzoic acid
CID 175992760
2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
CID 171839376
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid (CID 171839260) is 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc3n(c(=O)c2c1)CC1C2N(c4ccc(C#N)cc4C)C[C@]312.
What is the InChIKey of 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid?
The InChIKey is VAPNACUDBGDXSM-LYOWGVAXSA-N. The full InChI is InChI=1S/C31H27N5O3/c1-16-10-21(18(3)33-24-7-5-4-6-20(24)29(38)39)26-22(11-16)28(37)35-14-23-27-31(23,30(35)34-26)15-36(27)25-9-8-19(13-32)12-17(25)2/h4-12,18,23,27,33H,14-15H2,1-3H3,(H,38,39)/t18-,23?,27?,31+/m1/s1.
What are the key properties of 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid has a molecular weight of 517.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[(11R)-13-(4-cyano-2-methylphenyl)-5-methyl-2-oxo-1,9,13-triazapentacyclo[8.6.0.03,8.011,14.011,15]hexadeca-3(8),4,6,9-tetraen-7-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 171839260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).