2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile

C23H38ClN5O — CID 140882608

IUPAC2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile
SMILESCCC(=O)N1CCN(C2NCNC3CC(C4CCCCC4)C(Cl)CC32)CC1CC#N
InChIInChI=1S/C23H38ClN5O/c1-2-22(30)29-11-10-28(14-17(29)8-9-25)23-19-12-20(24)18(13-21(19)26-15-27-23)16-6-4-3-5-7-16/h16-21,23,26-27H,2-8,10-15H2,1H3
InChIKeyYMQBCLZRMKVNPZ-UHFFFAOYSA-N
MW436.04 g/mol
LogP2.88
Rot. Bonds4

About 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile

2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile (PubChem CID 140882608) has the molecular formula C23H38ClN5O and a molecular weight of 436.04 g/mol. Its IUPAC name is 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile
PubChem CID140882608
Molecular FormulaC23H38ClN5O
Molecular Weight436.04 g/mol
Exact Mass435.28
IUPAC Name2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile
SMILESCCC(=O)N1CCN(C2NCNC3CC(C4CCCCC4)C(Cl)CC32)CC1CC#N
InChIInChI=1S/C23H38ClN5O/c1-2-22(30)29-11-10-28(14-17(29)8-9-25)23-19-12-20(24)18(13-21(19)26-15-27-23)16-6-4-3-5-7-16/h16-21,23,26-27H,2-8,10-15H2,1H3
InChIKeyYMQBCLZRMKVNPZ-UHFFFAOYSA-N
XLogP2.88
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile 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 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile (CID 140882608) is 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile is CCC(=O)N1CCN(C2NCNC3CC(C4CCCCC4)C(Cl)CC32)CC1CC#N.
What is the InChIKey of 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile?
The InChIKey is YMQBCLZRMKVNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClN5O/c1-2-22(30)29-11-10-28(14-17(29)8-9-25)23-19-12-20(24)18(13-21(19)26-15-27-23)16-6-4-3-5-7-16/h16-21,23,26-27H,2-8,10-15H2,1H3.
What are the key properties of 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile?
2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile has a molecular weight of 436.04 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 140882608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).