2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

C30H33N3O3 — CID 121469056

IUPAC2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C30H33N3O3/c1-20-12-15-23(16-13-20)31-30(36)32-26-19-22(24-9-3-4-10-25(24)29(34)35)14-17-28(26)33-18-6-8-21-7-2-5-11-27(21)33/h3-4,9-10,12-17,19,21,27H,2,5-8,11,18H2,1H3,(H,34,35)(H2,31,32,36)/t21-,27-/m0/s1
InChIKeyRNILIIWOIISWGJ-IDISGSTGSA-N
MW483.61 g/mol
LogP7.16
Rot. Bonds5

About 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469056) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469056
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C30H33N3O3/c1-20-12-15-23(16-13-20)31-30(36)32-26-19-22(24-9-3-4-10-25(24)29(34)35)14-17-28(26)33-18-6-8-21-7-2-5-11-27(21)33/h3-4,9-10,12-17,19,21,27H,2,5-8,11,18H2,1H3,(H,34,35)(H2,31,32,36)/t21-,27-/m0/s1
InChIKeyRNILIIWOIISWGJ-IDISGSTGSA-N
XLogP7.16
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121469056) is 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N2CCC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is RNILIIWOIISWGJ-IDISGSTGSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-20-12-15-23(16-13-20)31-30(36)32-26-19-22(24-9-3-4-10-25(24)29(34)35)14-17-28(26)33-18-6-8-21-7-2-5-11-27(21)33/h3-4,9-10,12-17,19,21,27H,2,5-8,11,18H2,1H3,(H,34,35)(H2,31,32,36)/t21-,27-/m0/s1.
What are the key properties of 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 483.61 g/mol, XLogP of 7.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).