1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile

C21H33Cl2N5O — CID 140882653

IUPAC1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile
SMILESCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C#N
InChIInChI=1S/C21H33Cl2N5O/c1-13(29)28-7-6-27(11-16(28)10-24)21-18-8-17(14-2-4-15(22)5-3-14)19(23)9-20(18)25-12-26-21/h14-21,25-26H,2-9,11-12H2,1H3
InChIKeyHQHRMRATYQYJER-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.32
Rot. Bonds2

About 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile

1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile (PubChem CID 140882653) has the molecular formula C21H33Cl2N5O and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile
PubChem CID140882653
Molecular FormulaC21H33Cl2N5O
Molecular Weight442.44 g/mol
Exact Mass441.21
IUPAC Name1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile
SMILESCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C#N
InChIInChI=1S/C21H33Cl2N5O/c1-13(29)28-7-6-27(11-16(28)10-24)21-18-8-17(14-2-4-15(22)5-3-14)19(23)9-20(18)25-12-26-21/h14-21,25-26H,2-9,11-12H2,1H3
InChIKeyHQHRMRATYQYJER-UHFFFAOYSA-N
XLogP2.32
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile?
The IUPAC name of 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile (CID 140882653) is 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile?
The canonical SMILES for 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile is CC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C#N.
What is the InChIKey of 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile?
The InChIKey is HQHRMRATYQYJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl2N5O/c1-13(29)28-7-6-27(11-16(28)10-24)21-18-8-17(14-2-4-15(22)5-3-14)19(23)9-20(18)25-12-26-21/h14-21,25-26H,2-9,11-12H2,1H3.
What are the key properties of 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile?
1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile has a molecular weight of 442.44 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile is sourced from PubChem (CID 140882653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).