2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C20H31N3O — CID 126862802

IUPAC2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(C3CCCCC3)CC1)CCCC2
InChIInChI=1S/C20H31N3O/c24-20-14-17-6-4-5-9-19(17)21-23(20)15-16-10-12-22(13-11-16)18-7-2-1-3-8-18/h14,16,18H,1-13,15H2
InChIKeyIMJLNKGKLXABHX-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.17
Rot. Bonds3

About 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126862802) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126862802
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(C3CCCCC3)CC1)CCCC2
InChIInChI=1S/C20H31N3O/c24-20-14-17-6-4-5-9-19(17)21-23(20)15-16-10-12-22(13-11-16)18-7-2-1-3-8-18/h14,16,18H,1-13,15H2
InChIKeyIMJLNKGKLXABHX-UHFFFAOYSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126862802) is 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCN(C3CCCCC3)CC1)CCCC2.
What is the InChIKey of 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is IMJLNKGKLXABHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c24-20-14-17-6-4-5-9-19(17)21-23(20)15-16-10-12-22(13-11-16)18-7-2-1-3-8-18/h14,16,18H,1-13,15H2.
What are the key properties of 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 329.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126862802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).