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

C27H35N5O4 — CID 152871758

IUPAC3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(C)n4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H35N5O4/c1-16(15-30-13-12-17(2)29-30)25-28-24-21-9-8-18(3)31(27(35)36-4)22(21)10-11-23(24)32(25)20-7-5-6-19(14-20)26(33)34/h10-13,16,18-20H,5-9,14-15H2,1-4H3,(H,33,34)/t16?,18-,19?,20?/m0/s1
InChIKeyTZNUDNBVVWIGBU-MHINKWEDSA-N
MW493.61 g/mol
LogP5.07
Rot. Bonds5

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

3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 152871758) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID152871758
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(C)n4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H35N5O4/c1-16(15-30-13-12-17(2)29-30)25-28-24-21-9-8-18(3)31(27(35)36-4)22(21)10-11-23(24)32(25)20-7-5-6-19(14-20)26(33)34/h10-13,16,18-20H,5-9,14-15H2,1-4H3,(H,33,34)/t16?,18-,19?,20?/m0/s1
InChIKeyTZNUDNBVVWIGBU-MHINKWEDSA-N
XLogP5.07
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 152871758) is 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(C)n4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is TZNUDNBVVWIGBU-MHINKWEDSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-16(15-30-13-12-17(2)29-30)25-28-24-21-9-8-18(3)31(27(35)36-4)22(21)10-11-23(24)32(25)20-7-5-6-19(14-20)26(33)34/h10-13,16,18-20H,5-9,14-15H2,1-4H3,(H,33,34)/t16?,18-,19?,20?/m0/s1.
What are the key properties of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 493.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 152871758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).