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

C27H35N5O4 — CID 154593645

IUPAC4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cn4cc(C(C)C)cn4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C27H35N5O4/c1-16(2)19-13-28-30(14-19)15-24-29-25-21-10-5-17(3)31(27(35)36-4)22(21)11-12-23(25)32(24)20-8-6-18(7-9-20)26(33)34/h11-14,16-18,20H,5-10,15H2,1-4H3,(H,33,34)/t17-,18?,20?/m0/s1
InChIKeyVKNFZCADVNYTMI-ZJRDLVKKSA-N
MW493.61 g/mol
LogP5.13
Rot. Bonds5

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

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593645) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593645
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cn4cc(C(C)C)cn4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C27H35N5O4/c1-16(2)19-13-28-30(14-19)15-24-29-25-21-10-5-17(3)31(27(35)36-4)22(21)11-12-23(25)32(24)20-8-6-18(7-9-20)26(33)34/h11-14,16-18,20H,5-10,15H2,1-4H3,(H,33,34)/t17-,18?,20?/m0/s1
InChIKeyVKNFZCADVNYTMI-ZJRDLVKKSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593645) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cn4cc(C(C)C)cn4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VKNFZCADVNYTMI-ZJRDLVKKSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-16(2)19-13-28-30(14-19)15-24-29-25-21-10-5-17(3)31(27(35)36-4)22(21)11-12-23(25)32(24)20-8-6-18(7-9-20)26(33)34/h11-14,16-18,20H,5-10,15H2,1-4H3,(H,33,34)/t17-,18?,20?/m0/s1.
What are the key properties of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-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 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).