3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C26H37N3O3 — CID 142545949

IUPAC3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCC(CC1CCOCC1)c1nc2c3c(ccc2n1C1CCCC(C(=O)O)C1)N[C@@H](C)CC3
InChIInChI=1S/C26H37N3O3/c1-16(14-18-10-12-32-13-11-18)25-28-24-21-7-6-17(2)27-22(21)8-9-23(24)29(25)20-5-3-4-19(15-20)26(30)31/h8-9,16-20,27H,3-7,10-15H2,1-2H3,(H,30,31)/t16?,17-,19?,20?/m0/s1
InChIKeyMCHVVBSUGKLAQE-CTTXXBOASA-N
MW439.60 g/mol
LogP5.52
Rot. Bonds5

About 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142545949) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142545949
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCC(CC1CCOCC1)c1nc2c3c(ccc2n1C1CCCC(C(=O)O)C1)N[C@@H](C)CC3
InChIInChI=1S/C26H37N3O3/c1-16(14-18-10-12-32-13-11-18)25-28-24-21-7-6-17(2)27-22(21)8-9-23(24)29(25)20-5-3-4-19(15-20)26(30)31/h8-9,16-20,27H,3-7,10-15H2,1-2H3,(H,30,31)/t16?,17-,19?,20?/m0/s1
InChIKeyMCHVVBSUGKLAQE-CTTXXBOASA-N
XLogP5.52
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[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 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142545949) is 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is CC(CC1CCOCC1)c1nc2c3c(ccc2n1C1CCCC(C(=O)O)C1)N[C@@H](C)CC3.
What is the InChIKey of 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MCHVVBSUGKLAQE-CTTXXBOASA-N. The full InChI is InChI=1S/C26H37N3O3/c1-16(14-18-10-12-32-13-11-18)25-28-24-21-7-6-17(2)27-22(21)8-9-23(24)29(25)20-5-3-4-19(15-20)26(30)31/h8-9,16-20,27H,3-7,10-15H2,1-2H3,(H,30,31)/t16?,17-,19?,20?/m0/s1.
What are the key properties of 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 439.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142545949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).