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

C27H31ClN4O4 — CID 148710447

IUPAC4-[(7S)-2-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(N(C)c4ccc(Cl)cc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C27H31ClN4O4/c1-16-4-13-21-22(31(16)27(35)36-3)14-15-23-24(21)29-26(30(2)19-11-7-18(28)8-12-19)32(23)20-9-5-17(6-10-20)25(33)34/h7-8,11-12,14-17,20H,4-6,9-10,13H2,1-3H3,(H,33,34)/t16-,17?,20?/m0/s1
InChIKeyNXCYQBQGSDKSAU-VXESANQCSA-N
MW511.02 g/mol
LogP6.18
Rot. Bonds4

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

4-[(7S)-2-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 148710447) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 4-[(7S)-2-(4-chloro-N-methylanilino)-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-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID148710447
Molecular FormulaC27H31ClN4O4
Molecular Weight511.02 g/mol
Exact Mass510.20
IUPAC Name4-[(7S)-2-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(N(C)c4ccc(Cl)cc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C27H31ClN4O4/c1-16-4-13-21-22(31(16)27(35)36-3)14-15-23-24(21)29-26(30(2)19-11-7-18(28)8-12-19)32(23)20-9-5-17(6-10-20)25(33)34/h7-8,11-12,14-17,20H,4-6,9-10,13H2,1-3H3,(H,33,34)/t16-,17?,20?/m0/s1
InChIKeyNXCYQBQGSDKSAU-VXESANQCSA-N
XLogP6.18
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-(4-chloro-N-methylanilino)-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-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 148710447) is 4-[(7S)-2-(4-chloro-N-methylanilino)-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-(4-chloro-N-methylanilino)-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-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(N(C)c4ccc(Cl)cc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-2-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NXCYQBQGSDKSAU-VXESANQCSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-16-4-13-21-22(31(16)27(35)36-3)14-15-23-24(21)29-26(30(2)19-11-7-18(28)8-12-19)32(23)20-9-5-17(6-10-20)25(33)34/h7-8,11-12,14-17,20H,4-6,9-10,13H2,1-3H3,(H,33,34)/t16-,17?,20?/m0/s1.
What are the key properties of 4-[(7S)-2-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-2-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 511.02 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-2-(4-chloro-N-methylanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 148710447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).