3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid

C27H29F2N3O4 — CID 138479303

IUPAC3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(F)c(F)c4)n3C3CCCC3)c2CC[C@@H]1C
InChIInChI=1S/C27H29F2N3O4/c1-15-7-9-18-22(31(15)27(35)36-2)11-12-23-25(18)30-24(32(23)17-5-3-4-6-17)14-19(26(33)34)16-8-10-20(28)21(29)13-16/h8,10-13,15,17,19H,3-7,9,14H2,1-2H3,(H,33,34)/t15-,19?/m0/s1
InChIKeyIFIDIGVULRHHDB-FUKCDUGKSA-N
MW497.54 g/mol
LogP5.75
Rot. Bonds5

About 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid

3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid (PubChem CID 138479303) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid
PubChem CID138479303
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(F)c(F)c4)n3C3CCCC3)c2CC[C@@H]1C
InChIInChI=1S/C27H29F2N3O4/c1-15-7-9-18-22(31(15)27(35)36-2)11-12-23-25(18)30-24(32(23)17-5-3-4-6-17)14-19(26(33)34)16-8-10-20(28)21(29)13-16/h8,10-13,15,17,19H,3-7,9,14H2,1-2H3,(H,33,34)/t15-,19?/m0/s1
InChIKeyIFIDIGVULRHHDB-FUKCDUGKSA-N
XLogP5.75
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid?
The IUPAC name of 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid (CID 138479303) is 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid?
The canonical SMILES for 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(F)c(F)c4)n3C3CCCC3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid?
The InChIKey is IFIDIGVULRHHDB-FUKCDUGKSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-15-7-9-18-22(31(15)27(35)36-2)11-12-23-25(18)30-24(32(23)17-5-3-4-6-17)14-19(26(33)34)16-8-10-20(28)21(29)13-16/h8,10-13,15,17,19H,3-7,9,14H2,1-2H3,(H,33,34)/t15-,19?/m0/s1.
What are the key properties of 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid?
3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid has a molecular weight of 497.54 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-3-cyclopentyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3,4-difluorophenyl)propanoic acid is sourced from PubChem (CID 138479303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).