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

C29H36N4O5 — CID 154593625

IUPAC4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C29H36N4O5/c1-17(2)38-26-7-5-6-20(30-26)16-25-31-27-22-13-8-18(3)32(29(36)37-4)23(22)14-15-24(27)33(25)21-11-9-19(10-12-21)28(34)35/h5-7,14-15,17-19,21H,8-13,16H2,1-4H3,(H,34,35)/t18-,19?,21?/m0/s1
InChIKeyHEEYIGBYVQYNET-JSOIOWGOSA-N
MW520.63 g/mol
LogP5.53
Rot. Bonds6

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

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593625) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593625
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C29H36N4O5/c1-17(2)38-26-7-5-6-20(30-26)16-25-31-27-22-13-8-18(3)32(29(36)37-4)23(22)14-15-24(27)33(25)21-11-9-19(10-12-21)28(34)35/h5-7,14-15,17-19,21H,8-13,16H2,1-4H3,(H,34,35)/t18-,19?,21?/m0/s1
InChIKeyHEEYIGBYVQYNET-JSOIOWGOSA-N
XLogP5.53
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.53
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-[(6-propan-2-yloxy-2-pyridinyl)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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593625) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)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-[(6-propan-2-yloxy-2-pyridinyl)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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HEEYIGBYVQYNET-JSOIOWGOSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-17(2)38-26-7-5-6-20(30-26)16-25-31-27-22-13-8-18(3)32(29(36)37-4)23(22)14-15-24(27)33(25)21-11-9-19(10-12-21)28(34)35/h5-7,14-15,17-19,21H,8-13,16H2,1-4H3,(H,34,35)/t18-,19?,21?/m0/s1.
What are the key properties of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 5.53, 6 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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).