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

C30H33N5O4 — CID 154593770

IUPAC4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(n5cc6ccccc6n5)CC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C30H33N5O4/c1-18-7-12-22-24(34(18)29(38)39-2)13-14-25-26(22)31-28(35(25)21-10-8-19(9-11-21)27(36)37)30(15-16-30)33-17-20-5-3-4-6-23(20)32-33/h3-6,13-14,17-19,21H,7-12,15-16H2,1-2H3,(H,36,37)/t18-,19?,21?/m0/s1
InChIKeyXTDSIZPENIOUII-JSOIOWGOSA-N
MW527.63 g/mol
LogP5.65
Rot. Bonds4

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

4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593770) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593770
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(n5cc6ccccc6n5)CC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C30H33N5O4/c1-18-7-12-22-24(34(18)29(38)39-2)13-14-25-26(22)31-28(35(25)21-10-8-19(9-11-21)27(36)37)30(15-16-30)33-17-20-5-3-4-6-23(20)32-33/h3-6,13-14,17-19,21H,7-12,15-16H2,1-2H3,(H,36,37)/t18-,19?,21?/m0/s1
InChIKeyXTDSIZPENIOUII-JSOIOWGOSA-N
XLogP5.65
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-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 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593770) is 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-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 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C4(n5cc6ccccc6n5)CC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XTDSIZPENIOUII-JSOIOWGOSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-18-7-12-22-24(34(18)29(38)39-2)13-14-25-26(22)31-28(35(25)21-10-8-19(9-11-21)27(36)37)30(15-16-30)33-17-20-5-3-4-6-23(20)32-33/h3-6,13-14,17-19,21H,7-12,15-16H2,1-2H3,(H,36,37)/t18-,19?,21?/m0/s1.
What are the key properties of 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 527.63 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-2-(1-indazol-2-ylcyclopropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).