4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide

C20H32Cl2N6O — CID 140882640

IUPAC4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C(N)=O
InChIInChI=1S/C20H32Cl2N6O/c21-13-3-1-12(2-4-13)15-7-16-18(8-17(15)22)25-11-26-19(16)27-5-6-28(20(24)29)14(9-23)10-27/h12-19,25-26H,1-8,10-11H2,(H2,24,29)
InChIKeyYZEQAMQMLSFIDJ-UHFFFAOYSA-N
MW443.42 g/mol
LogP1.85
Rot. Bonds2

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

4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide (PubChem CID 140882640) has the molecular formula C20H32Cl2N6O and a molecular weight of 443.42 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide
PubChem CID140882640
Molecular FormulaC20H32Cl2N6O
Molecular Weight443.42 g/mol
Exact Mass442.20
IUPAC Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C(N)=O
InChIInChI=1S/C20H32Cl2N6O/c21-13-3-1-12(2-4-13)15-7-16-18(8-17(15)22)25-11-26-19(16)27-5-6-28(20(24)29)14(9-23)10-27/h12-19,25-26H,1-8,10-11H2,(H2,24,29)
InChIKeyYZEQAMQMLSFIDJ-UHFFFAOYSA-N
XLogP1.85
TPSA97.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
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 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide?
The IUPAC name of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide (CID 140882640) is 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide?
The canonical SMILES for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide is N#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C(N)=O.
What is the InChIKey of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide?
The InChIKey is YZEQAMQMLSFIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32Cl2N6O/c21-13-3-1-12(2-4-13)15-7-16-18(8-17(15)22)25-11-26-19(16)27-5-6-28(20(24)29)14(9-23)10-27/h12-19,25-26H,1-8,10-11H2,(H2,24,29).
What are the key properties of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide?
4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide has a molecular weight of 443.42 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazine-1-carboxamide is sourced from PubChem (CID 140882640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).