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

C20H31Cl2N5O — CID 140882596

IUPAC(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile
SMILESN#C[C@@H]1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C=O
InChIInChI=1S/C20H31Cl2N5O/c21-14-3-1-13(2-4-14)16-7-17-19(8-18(16)22)24-11-25-20(17)26-5-6-27(12-28)15(9-23)10-26/h12-20,24-25H,1-8,10-11H2/t13?,14?,15-,16?,17?,18?,19?,20?/m1/s1
InChIKeyIUXGOZMNXIMYSI-BBTFNWHDSA-N
MW428.41 g/mol
LogP1.93
Rot. Bonds3

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

(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile (PubChem CID 140882596) has the molecular formula C20H31Cl2N5O and a molecular weight of 428.41 g/mol. Its IUPAC name is (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile
PubChem CID140882596
Molecular FormulaC20H31Cl2N5O
Molecular Weight428.41 g/mol
Exact Mass427.19
IUPAC Name(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile
SMILESN#C[C@@H]1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C=O
InChIInChI=1S/C20H31Cl2N5O/c21-14-3-1-13(2-4-14)16-7-17-19(8-18(16)22)24-11-25-20(17)26-5-6-27(12-28)15(9-23)10-26/h12-20,24-25H,1-8,10-11H2/t13?,14?,15-,16?,17?,18?,19?,20?/m1/s1
InChIKeyIUXGOZMNXIMYSI-BBTFNWHDSA-N
XLogP1.93
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile?
The IUPAC name of (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile (CID 140882596) is (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile.
What is the SMILES notation for (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile?
The canonical SMILES for (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile is N#C[C@@H]1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C=O.
What is the InChIKey of (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile?
The InChIKey is IUXGOZMNXIMYSI-BBTFNWHDSA-N. The full InChI is InChI=1S/C20H31Cl2N5O/c21-14-3-1-13(2-4-14)16-7-17-19(8-18(16)22)24-11-25-20(17)26-5-6-27(12-28)15(9-23)10-26/h12-20,24-25H,1-8,10-11H2/t13?,14?,15-,16?,17?,18?,19?,20?/m1/s1.
What are the key properties of (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile?
(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile has a molecular weight of 428.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile is sourced from PubChem (CID 140882596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).