(7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid

C26H31N3O4 — CID 142680511

IUPAC(7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid
SMILESCOc1ccc2ncc(NC(=O)[C@@H](CCCCCC(=O)O)c3ccc(N(C)C)cc3)cc2c1
InChIInChI=1S/C26H31N3O4/c1-29(2)21-11-9-18(10-12-21)23(7-5-4-6-8-25(30)31)26(32)28-20-15-19-16-22(33-3)13-14-24(19)27-17-20/h9-17,23H,4-8H2,1-3H3,(H,28,32)(H,30,31)/t23-/m0/s1
InChIKeyOYCVMQDAQJEGDH-QHCPKHFHSA-N
MW449.55 g/mol
LogP5.07
Rot. Bonds11

About (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid

(7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid (PubChem CID 142680511) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name(7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid
PubChem CID142680511
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid
SMILESCOc1ccc2ncc(NC(=O)[C@@H](CCCCCC(=O)O)c3ccc(N(C)C)cc3)cc2c1
InChIInChI=1S/C26H31N3O4/c1-29(2)21-11-9-18(10-12-21)23(7-5-4-6-8-25(30)31)26(32)28-20-15-19-16-22(33-3)13-14-24(19)27-17-20/h9-17,23H,4-8H2,1-3H3,(H,28,32)(H,30,31)/t23-/m0/s1
InChIKeyOYCVMQDAQJEGDH-QHCPKHFHSA-N
XLogP5.07
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid
CID 142680491
(6-methoxyquinolin-3-yl)carbamic acid
CID 22326813
(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid
CID 142680485
6-[2-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 120686933
2-(4-methoxyphenyl)octanediamide
CID 170724360
(2S)-2-[(3-methoxyphenyl)methoxy]-N-quinolin-3-ylpropanamide
CID 38938953
N-(7-methoxyquinolin-3-yl)-2-naphthalen-1-yloxypropanamide
CID 110279383
N-[4-(dimethylamino)phenyl]-3-(4-methoxyphenoxy)propanamide
CID 110678384
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
2-[methyl(quinolin-3-ylcarbamoyl)amino]acetic acid
CID 55115598
(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid
CID 58840912
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 97106081

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid?
The IUPAC name of (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid (CID 142680511) is (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid.
What is the SMILES notation for (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid?
The canonical SMILES for (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid is COc1ccc2ncc(NC(=O)[C@@H](CCCCCC(=O)O)c3ccc(N(C)C)cc3)cc2c1.
What is the InChIKey of (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid?
The InChIKey is OYCVMQDAQJEGDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-29(2)21-11-9-18(10-12-21)23(7-5-4-6-8-25(30)31)26(32)28-20-15-19-16-22(33-3)13-14-24(19)27-17-20/h9-17,23H,4-8H2,1-3H3,(H,28,32)(H,30,31)/t23-/m0/s1.
What are the key properties of (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid?
(7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid is sourced from PubChem (CID 142680511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).