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

C22H36Cl2N6O — CID 140882613

IUPAC3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCC(N)=O
InChIInChI=1S/C22H36Cl2N6O/c23-15-3-1-14(2-4-15)17-9-18-20(10-19(17)24)27-13-28-22(18)30-8-7-29(6-5-21(26)31)16(11-25)12-30/h14-20,22,27-28H,1-10,12-13H2,(H2,26,31)
InChIKeyCNRWXUCIAYTBQX-UHFFFAOYSA-N
MW471.48 g/mol
LogP1.65
Rot. Bonds5

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

3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide (PubChem CID 140882613) has the molecular formula C22H36Cl2N6O and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide
PubChem CID140882613
Molecular FormulaC22H36Cl2N6O
Molecular Weight471.48 g/mol
Exact Mass470.23
IUPAC Name3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCC(N)=O
InChIInChI=1S/C22H36Cl2N6O/c23-15-3-1-14(2-4-15)17-9-18-20(10-19(17)24)27-13-28-22(18)30-8-7-29(6-5-21(26)31)16(11-25)12-30/h14-20,22,27-28H,1-10,12-13H2,(H2,26,31)
InChIKeyCNRWXUCIAYTBQX-UHFFFAOYSA-N
XLogP1.65
TPSA97.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
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'}

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

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Related Compounds

1-(2-aminoacetyl)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carbonitrile
CID 140882620
2-[1-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 140882615
3-(2-cyanopiperazin-1-yl)propanamide
CID 79086609
4-(2-cyanoaziridin-1-yl)-4-oxobutanamide
CID 23461500
3-(2-methylpiperidin-1-yl)propanamide
CID 15121454
3-(4-piperidin-4-ylpiperazin-1-yl)propanamide
CID 174385756
3-(3-piperidin-1-ylpyrrolidin-1-yl)propanamide
CID 63171229
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62737703
3-[4-(1,2-dihydropyridin-2-yl)piperidin-1-yl]propanamide;dihydrochloride
CID 70298080
3-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]propanamide
CID 95715360
(2R)-5-amino-5-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoic acid
CID 107830274
5-cyano-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 130660787

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide?
The IUPAC name of 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide (CID 140882613) is 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide is N#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCC(N)=O.
What is the InChIKey of 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide?
The InChIKey is CNRWXUCIAYTBQX-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)30-8-7-29(6-5-21(26)31)16(11-25)12-30/h14-20,22,27-28H,1-10,12-13H2,(H2,26,31).
What are the key properties of 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide?
3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide has a molecular weight of 471.48 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]propanamide is sourced from PubChem (CID 140882613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).