5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid

C30H31N3O3 — CID 126659264

IUPAC5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
SMILES[H]/N=C/C=C\C1=C(C)[C@H](NC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)CC1
InChIInChI=1S/C30H31N3O3/c1-20-21(11-7-17-31)13-15-26(20)33-30(36)24-14-16-27-25(19-24)18-23(10-5-6-12-28(34)35)29(32-27)22-8-3-2-4-9-22/h2-4,7-9,11,14,16-19,26,31H,5-6,10,12-13,15H2,1H3,(H,33,36)(H,34,35)/b11-7-,31-17+/t26-/m1/s1
InChIKeyLCRMBUDWMVTVRF-BBWWPDPISA-N
MW481.60 g/mol
LogP6.11
Rot. Bonds10

About 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid

5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid (PubChem CID 126659264) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
PubChem CID126659264
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
SMILES[H]/N=C/C=C\C1=C(C)[C@H](NC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)CC1
InChIInChI=1S/C30H31N3O3/c1-20-21(11-7-17-31)13-15-26(20)33-30(36)24-14-16-27-25(19-24)18-23(10-5-6-12-28(34)35)29(32-27)22-8-3-2-4-9-22/h2-4,7-9,11,14,16-19,26,31H,5-6,10,12-13,15H2,1H3,(H,33,36)(H,34,35)/b11-7-,31-17+/t26-/m1/s1
InChIKeyLCRMBUDWMVTVRF-BBWWPDPISA-N
XLogP6.11
TPSA103.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid (CID 126659264) is 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid is [H]/N=C/C=C\C1=C(C)[C@H](NC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The InChIKey is LCRMBUDWMVTVRF-BBWWPDPISA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20-21(11-7-17-31)13-15-26(20)33-30(36)24-14-16-27-25(19-24)18-23(10-5-6-12-28(34)35)29(32-27)22-8-3-2-4-9-22/h2-4,7-9,11,14,16-19,26,31H,5-6,10,12-13,15H2,1H3,(H,33,36)(H,34,35)/b11-7-,31-17+/t26-/m1/s1.
What are the key properties of 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid has a molecular weight of 481.60 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 126659264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).