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

C22H36Cl2N6O — CID 140882628

IUPAC1-(3-aminopropanoyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C(=O)CCN
InChIInChI=1S/C22H36Cl2N6O/c23-15-3-1-14(2-4-15)17-9-18-20(10-19(17)24)27-13-28-22(18)29-7-8-30(16(11-26)12-29)21(31)5-6-25/h14-20,22,27-28H,1-10,12-13,25H2
InChIKeyDTDXMJKYTIKZIR-UHFFFAOYSA-N
MW471.48 g/mol
LogP1.65
Rot. Bonds4

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

1-(3-aminopropanoyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile (PubChem CID 140882628) has the molecular formula C22H36Cl2N6O and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-(3-aminopropanoyl)-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-(3-aminopropanoyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile
PubChem CID140882628
Molecular FormulaC22H36Cl2N6O
Molecular Weight471.48 g/mol
Exact Mass470.23
IUPAC Name1-(3-aminopropanoyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C(=O)CCN
InChIInChI=1S/C22H36Cl2N6O/c23-15-3-1-14(2-4-15)17-9-18-20(10-19(17)24)27-13-28-22(18)29-7-8-30(16(11-26)12-29)21(31)5-6-25/h14-20,22,27-28H,1-10,12-13,25H2
InChIKeyDTDXMJKYTIKZIR-UHFFFAOYSA-N
XLogP1.65
TPSA97.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-aminopropanoyl)-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-(3-aminopropanoyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile (CID 140882628) is 1-(3-aminopropanoyl)-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-(3-aminopropanoyl)-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-(3-aminopropanoyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile is N#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C(=O)CCN.
What is the InChIKey of 1-(3-aminopropanoyl)-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 DTDXMJKYTIKZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36Cl2N6O/c23-15-3-1-14(2-4-15)17-9-18-20(10-19(17)24)27-13-28-22(18)29-7-8-30(16(11-26)12-29)21(31)5-6-25/h14-20,22,27-28H,1-10,12-13,25H2.
What are the key properties of 1-(3-aminopropanoyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile?
1-(3-aminopropanoyl)-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 471.48 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropanoyl)-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 140882628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).