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

C21H35Cl2N5O — CID 140882622

IUPAC4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCO
InChIInChI=1S/C21H35Cl2N5O/c22-15-3-1-14(2-4-15)17-9-18-20(10-19(17)23)25-13-26-21(18)28-6-5-27(7-8-29)16(11-24)12-28/h14-21,25-26,29H,1-10,12-13H2
InChIKeyDQPZLKBSQKAJBG-UHFFFAOYSA-N
MW444.45 g/mol
LogP1.76
Rot. Bonds4

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

4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile (PubChem CID 140882622) has the molecular formula C21H35Cl2N5O and a molecular weight of 444.45 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]-1-(2-hydroxyethyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile
PubChem CID140882622
Molecular FormulaC21H35Cl2N5O
Molecular Weight444.45 g/mol
Exact Mass443.22
IUPAC Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCO
InChIInChI=1S/C21H35Cl2N5O/c22-15-3-1-14(2-4-15)17-9-18-20(10-19(17)23)25-13-26-21(18)28-6-5-27(7-8-29)16(11-24)12-28/h14-21,25-26,29H,1-10,12-13H2
InChIKeyDQPZLKBSQKAJBG-UHFFFAOYSA-N
XLogP1.76
TPSA74.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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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]-1-(2-hydroxyethyl)piperazine-2-carbonitrile?
The IUPAC name of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile (CID 140882622) is 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile.
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]-1-(2-hydroxyethyl)piperazine-2-carbonitrile?
The canonical SMILES for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile is N#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1CCO.
What is the InChIKey of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile?
The InChIKey is DQPZLKBSQKAJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35Cl2N5O/c22-15-3-1-14(2-4-15)17-9-18-20(10-19(17)23)25-13-26-21(18)28-6-5-27(7-8-29)16(11-24)12-28/h14-21,25-26,29H,1-10,12-13H2.
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]-1-(2-hydroxyethyl)piperazine-2-carbonitrile?
4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-(2-hydroxyethyl)piperazine-2-carbonitrile has a molecular weight of 444.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]-1-(2-hydroxyethyl)piperazine-2-carbonitrile is sourced from PubChem (CID 140882622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).