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

C27H30ClN3O5 — CID 138478946

IUPAC3-[(7S)-2-[(3-chlorophenyl)-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)c4cccc(Cl)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30ClN3O5/c1-15-9-10-20-21(30(15)27(35)36-2)11-12-22-23(20)29-25(24(32)16-5-3-7-18(28)13-16)31(22)19-8-4-6-17(14-19)26(33)34/h3,5,7,11-13,15,17,19,24,32H,4,6,8-10,14H2,1-2H3,(H,33,34)/t15-,17?,19?,24?/m0/s1
InChIKeyARVSOFZRHJPWRD-SKVRVIEYSA-N
MW512.01 g/mol
LogP5.49
Rot. Bonds4

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

3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138478946) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is 3-[(7S)-2-[(3-chlorophenyl)-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-[(3-chlorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138478946
Molecular FormulaC27H30ClN3O5
Molecular Weight512.01 g/mol
Exact Mass511.19
IUPAC Name3-[(7S)-2-[(3-chlorophenyl)-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)c4cccc(Cl)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30ClN3O5/c1-15-9-10-20-21(30(15)27(35)36-2)11-12-22-23(20)29-25(24(32)16-5-3-7-18(28)13-16)31(22)19-8-4-6-17(14-19)26(33)34/h3,5,7,11-13,15,17,19,24,32H,4,6,8-10,14H2,1-2H3,(H,33,34)/t15-,17?,19?,24?/m0/s1
InChIKeyARVSOFZRHJPWRD-SKVRVIEYSA-N
XLogP5.49
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(3-chlorophenyl)-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-[(3-chlorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138478946) is 3-[(7S)-2-[(3-chlorophenyl)-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-[(3-chlorophenyl)-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-[(3-chlorophenyl)-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)c4cccc(Cl)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ARVSOFZRHJPWRD-SKVRVIEYSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-15-9-10-20-21(30(15)27(35)36-2)11-12-22-23(20)29-25(24(32)16-5-3-7-18(28)13-16)31(22)19-8-4-6-17(14-19)26(33)34/h3,5,7,11-13,15,17,19,24,32H,4,6,8-10,14H2,1-2H3,(H,33,34)/t15-,17?,19?,24?/m0/s1.
What are the key properties of 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(3-chlorophenyl)-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 512.01 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(3-chlorophenyl)-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 138478946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).