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

C21H34Cl2N6O — CID 140882626

IUPAC2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CC(N)=O
InChIInChI=1S/C21H34Cl2N6O/c22-14-3-1-13(2-4-14)16-7-17-19(8-18(16)23)26-12-27-21(17)29-6-5-28(11-20(25)30)15(9-24)10-29/h13-19,21,26-27H,1-8,10-12H2,(H2,25,30)
InChIKeyQOJQYZDREMYREX-UHFFFAOYSA-N
MW457.45 g/mol
LogP1.26
Rot. Bonds4

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

2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide (PubChem CID 140882626) has the molecular formula C21H34Cl2N6O and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide
PubChem CID140882626
Molecular FormulaC21H34Cl2N6O
Molecular Weight457.45 g/mol
Exact Mass456.22
IUPAC Name2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CC(N)=O
InChIInChI=1S/C21H34Cl2N6O/c22-14-3-1-13(2-4-14)16-7-17-19(8-18(16)23)26-12-27-21(17)29-6-5-28(11-20(25)30)15(9-24)10-29/h13-19,21,26-27H,1-8,10-12H2,(H2,25,30)
InChIKeyQOJQYZDREMYREX-UHFFFAOYSA-N
XLogP1.26
TPSA97.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 51.26
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 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide (CID 140882626) is 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide is N#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CC(N)=O.
What is the InChIKey of 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide?
The InChIKey is QOJQYZDREMYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34Cl2N6O/c22-14-3-1-13(2-4-14)16-7-17-19(8-18(16)23)26-12-27-21(17)29-6-5-28(11-20(25)30)15(9-24)10-29/h13-19,21,26-27H,1-8,10-12H2,(H2,25,30).
What are the key properties of 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide?
2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide has a molecular weight of 457.45 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]acetamide is sourced from PubChem (CID 140882626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).