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

C27H32N4O5 — CID 138479565

IUPAC4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Oc4cccnc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C27H32N4O5/c1-16-6-11-21-22(30(16)27(34)35-3)12-13-23-24(21)29-25(17(2)36-20-5-4-14-28-15-20)31(23)19-9-7-18(8-10-19)26(32)33/h4-5,12-19H,6-11H2,1-3H3,(H,32,33)/t16-,17?,18?,19?/m0/s1
InChIKeyLNWUHDLNKXMJNO-ZBZISHEGSA-N
MW492.58 g/mol
LogP5.29
Rot. Bonds5

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

4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479565) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-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-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138479565
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Oc4cccnc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C27H32N4O5/c1-16-6-11-21-22(30(16)27(34)35-3)12-13-23-24(21)29-25(17(2)36-20-5-4-14-28-15-20)31(23)19-9-7-18(8-10-19)26(32)33/h4-5,12-19H,6-11H2,1-3H3,(H,32,33)/t16-,17?,18?,19?/m0/s1
InChIKeyLNWUHDLNKXMJNO-ZBZISHEGSA-N
XLogP5.29
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-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-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479565) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-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-(1-pyridin-3-yloxyethyl)-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-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Oc4cccnc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LNWUHDLNKXMJNO-ZBZISHEGSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-16-6-11-21-22(30(16)27(34)35-3)12-13-23-24(21)29-25(17(2)36-20-5-4-14-28-15-20)31(23)19-9-7-18(8-10-19)26(32)33/h4-5,12-19H,6-11H2,1-3H3,(H,32,33)/t16-,17?,18?,19?/m0/s1.
What are the key properties of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 5.29, 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-(1-pyridin-3-yloxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).