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

C26H32ClN5O4 — CID 138479567

IUPAC3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H32ClN5O4/c1-15(13-30-14-18(27)12-28-30)24-29-23-20-8-7-16(2)31(26(35)36-3)21(20)9-10-22(23)32(24)19-6-4-5-17(11-19)25(33)34/h9-10,12,14-17,19H,4-8,11,13H2,1-3H3,(H,33,34)/t15?,16-,17?,19?/m0/s1
InChIKeyNZYSFUSASCXOID-PERQIHFISA-N
MW514.03 g/mol
LogP5.41
Rot. Bonds5

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

3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479567) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is 3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-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-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138479567
Molecular FormulaC26H32ClN5O4
Molecular Weight514.03 g/mol
Exact Mass513.21
IUPAC Name3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H32ClN5O4/c1-15(13-30-14-18(27)12-28-30)24-29-23-20-8-7-16(2)31(26(35)36-3)21(20)9-10-22(23)32(24)19-6-4-5-17(11-19)25(33)34/h9-10,12,14-17,19H,4-8,11,13H2,1-3H3,(H,33,34)/t15?,16-,17?,19?/m0/s1
InChIKeyNZYSFUSASCXOID-PERQIHFISA-N
XLogP5.41
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-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-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479567) is 3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-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-[1-(4-chloropyrazol-1-yl)propan-2-yl]-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-[1-(4-chloropyrazol-1-yl)propan-2-yl]-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(C)Cn4cc(Cl)cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NZYSFUSASCXOID-PERQIHFISA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-15(13-30-14-18(27)12-28-30)24-29-23-20-8-7-16(2)31(26(35)36-3)21(20)9-10-22(23)32(24)19-6-4-5-17(11-19)25(33)34/h9-10,12,14-17,19H,4-8,11,13H2,1-3H3,(H,33,34)/t15?,16-,17?,19?/m0/s1.
What are the key properties of 3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 514.03 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).