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

C29H31FN4O5 — CID 151879665

IUPAC3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc(F)cc5cc[nH]c45)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H31FN4O5/c1-15-6-7-20-22(33(15)29(38)39-2)8-9-23-25(20)32-27(34(23)19-5-3-4-17(13-19)28(36)37)26(35)21-14-18(30)12-16-10-11-31-24(16)21/h8-12,14-15,17,19,26,31,35H,3-7,13H2,1-2H3,(H,36,37)/t15-,17?,19?,26?/m0/s1
InChIKeySOLDGMQYVHLMIE-AGMVEIPYSA-N
MW534.59 g/mol
LogP5.46
Rot. Bonds4

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

3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 151879665) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID151879665
Molecular FormulaC29H31FN4O5
Molecular Weight534.59 g/mol
Exact Mass534.23
IUPAC Name3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc(F)cc5cc[nH]c45)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H31FN4O5/c1-15-6-7-20-22(33(15)29(38)39-2)8-9-23-25(20)32-27(34(23)19-5-3-4-17(13-19)28(36)37)26(35)21-14-18(30)12-16-10-11-31-24(16)21/h8-12,14-15,17,19,26,31,35H,3-7,13H2,1-2H3,(H,36,37)/t15-,17?,19?,26?/m0/s1
InChIKeySOLDGMQYVHLMIE-AGMVEIPYSA-N
XLogP5.46
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 151879665) is 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(O)c4cc(F)cc5cc[nH]c45)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SOLDGMQYVHLMIE-AGMVEIPYSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-15-6-7-20-22(33(15)29(38)39-2)8-9-23-25(20)32-27(34(23)19-5-3-4-17(13-19)28(36)37)26(35)21-14-18(30)12-16-10-11-31-24(16)21/h8-12,14-15,17,19,26,31,35H,3-7,13H2,1-2H3,(H,36,37)/t15-,17?,19?,26?/m0/s1.
What are the key properties of 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(5-fluoro-1H-indol-7-yl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 151879665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).