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

C22H36Cl2N6O2 — CID 140882641

IUPAC3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]-N-hydroxypropanamide
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCC(=O)NO
InChIInChI=1S/C22H36Cl2N6O2/c23-15-3-1-14(2-4-15)17-9-18-20(10-19(17)24)26-13-27-22(18)30-8-7-29(16(11-25)12-30)6-5-21(31)28-32/h14-20,22,26-27,32H,1-10,12-13H2,(H,28,31)
InChIKeyYHNGCTUATWLBDD-UHFFFAOYSA-N
MW487.48 g/mol
LogP1.67
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]-N-hydroxypropanamide

3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]-N-hydroxypropanamide (PubChem CID 140882641) has the molecular formula C22H36Cl2N6O2 and a molecular weight of 487.48 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]-N-hydroxypropanamide.

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]-N-hydroxypropanamide
PubChem CID140882641
Molecular FormulaC22H36Cl2N6O2
Molecular Weight487.48 g/mol
Exact Mass486.23
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]-N-hydroxypropanamide
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCC(=O)NO
InChIInChI=1S/C22H36Cl2N6O2/c23-15-3-1-14(2-4-15)17-9-18-20(10-19(17)24)26-13-27-22(18)30-8-7-29(16(11-25)12-30)6-5-21(31)28-32/h14-20,22,26-27,32H,1-10,12-13H2,(H,28,31)
InChIKeyYHNGCTUATWLBDD-UHFFFAOYSA-N
XLogP1.67
TPSA103.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N-hydroxypropanamide with MolForge

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Related Compounds

(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile
CID 140882595
1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide
CID 140882605
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
1-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide
CID 140882614
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
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
1-Acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide
CID 140882623
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
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
4-[7-Chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide
CID 140882629
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
4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide
CID 140882643

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]-N-hydroxypropanamide?
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]-N-hydroxypropanamide (CID 140882641) 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]-N-hydroxypropanamide.
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]-N-hydroxypropanamide?
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]-N-hydroxypropanamide is N#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCC(=O)NO.
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]-N-hydroxypropanamide?
The InChIKey is YHNGCTUATWLBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36Cl2N6O2/c23-15-3-1-14(2-4-15)17-9-18-20(10-19(17)24)26-13-27-22(18)30-8-7-29(16(11-25)12-30)6-5-21(31)28-32/h14-20,22,26-27,32H,1-10,12-13H2,(H,28,31).
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]-N-hydroxypropanamide?
3-[4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-2-cyanopiperazin-1-yl]-N-hydroxypropanamide has a molecular weight of 487.48 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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]-N-hydroxypropanamide is sourced from PubChem (CID 140882641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).