1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol

C16H21N3O — CID 65118174

IUPAC1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2cnnc3ccccc23)CC1
InChIInChI=1S/C16H21N3O/c1-12-6-8-16(20,9-7-12)11-17-15-10-18-19-14-5-3-2-4-13(14)15/h2-5,10,12,20H,6-9,11H2,1H3,(H,17,19)
InChIKeyZCMZKTSDNGIEHW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.98
Rot. Bonds3

About 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol

1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol (PubChem CID 65118174) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol
PubChem CID65118174
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2cnnc3ccccc23)CC1
InChIInChI=1S/C16H21N3O/c1-12-6-8-16(20,9-7-12)11-17-15-10-18-19-14-5-3-2-4-13(14)15/h2-5,10,12,20H,6-9,11H2,1H3,(H,17,19)
InChIKeyZCMZKTSDNGIEHW-UHFFFAOYSA-N
XLogP2.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol (CID 65118174) is 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNc2cnnc3ccccc23)CC1.
What is the InChIKey of 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol?
The InChIKey is ZCMZKTSDNGIEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-6-8-16(20,9-7-12)11-17-15-10-18-19-14-5-3-2-4-13(14)15/h2-5,10,12,20H,6-9,11H2,1H3,(H,17,19).
What are the key properties of 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol?
1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol has a molecular weight of 271.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(cinnolin-4-ylamino)methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 65118174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).