4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C30H34N4O4 — CID 154593616

IUPAC4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc5c(ccn5C)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C30H34N4O4/c1-18-4-10-23-25(33(18)30(37)38-3)12-13-26-28(23)31-27(34(26)22-8-6-20(7-9-22)29(35)36)17-19-5-11-24-21(16-19)14-15-32(24)2/h5,11-16,18,20,22H,4,6-10,17H2,1-3H3,(H,35,36)/t18-,20?,22?/m0/s1
InChIKeyNSASXGLSRRHMCJ-NLMOZGTASA-N
MW514.63 g/mol
LogP5.84
Rot. Bonds4

About 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593616) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593616
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc5c(ccn5C)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C30H34N4O4/c1-18-4-10-23-25(33(18)30(37)38-3)12-13-26-28(23)31-27(34(26)22-8-6-20(7-9-22)29(35)36)17-19-5-11-24-21(16-19)14-15-32(24)2/h5,11-16,18,20,22H,4,6-10,17H2,1-3H3,(H,35,36)/t18-,20?,22?/m0/s1
InChIKeyNSASXGLSRRHMCJ-NLMOZGTASA-N
XLogP5.84
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593616) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4ccc5c(ccn5C)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NSASXGLSRRHMCJ-NLMOZGTASA-N. The full InChI is InChI=1S/C30H34N4O4/c1-18-4-10-23-25(33(18)30(37)38-3)12-13-26-28(23)31-27(34(26)22-8-6-20(7-9-22)29(35)36)17-19-5-11-24-21(16-19)14-15-32(24)2/h5,11-16,18,20,22H,4,6-10,17H2,1-3H3,(H,35,36)/t18-,20?,22?/m0/s1.
What are the key properties of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 514.63 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1-methylindol-5-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).