1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one

C21H37ClN4O — CID 140882619

IUPAC1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C2NCNC3CC(C4CCCCC4)C(Cl)CC32)CC1
InChIInChI=1S/C21H37ClN4O/c1-2-20(27)25-8-10-26(11-9-25)21-17-12-18(22)16(13-19(17)23-14-24-21)15-6-4-3-5-7-15/h15-19,21,23-24H,2-14H2,1H3
InChIKeyVOCLJHYBWSOKFV-UHFFFAOYSA-N
MW397.01 g/mol
LogP2.60
Rot. Bonds3

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

1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 140882619) has the molecular formula C21H37ClN4O and a molecular weight of 397.01 g/mol. Its IUPAC name is 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID140882619
Molecular FormulaC21H37ClN4O
Molecular Weight397.01 g/mol
Exact Mass396.27
IUPAC Name1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C2NCNC3CC(C4CCCCC4)C(Cl)CC32)CC1
InChIInChI=1S/C21H37ClN4O/c1-2-20(27)25-8-10-26(11-9-25)21-17-12-18(22)16(13-19(17)23-14-24-21)15-6-4-3-5-7-15/h15-19,21,23-24H,2-14H2,1H3
InChIKeyVOCLJHYBWSOKFV-UHFFFAOYSA-N
XLogP2.60
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.01
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one (CID 140882619) is 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C2NCNC3CC(C4CCCCC4)C(Cl)CC32)CC1.
What is the InChIKey of 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is VOCLJHYBWSOKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN4O/c1-2-20(27)25-8-10-26(11-9-25)21-17-12-18(22)16(13-19(17)23-14-24-21)15-6-4-3-5-7-15/h15-19,21,23-24H,2-14H2,1H3.
What are the key properties of 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one?
1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 397.01 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 140882619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).