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

C21H35Cl2N5O2 — CID 140882623

IUPAC1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C(N)=O
InChIInChI=1S/C21H35Cl2N5O2/c1-12(29)28-7-6-27(10-19(28)20(24)30)21-16-8-15(13-2-4-14(22)5-3-13)17(23)9-18(16)25-11-26-21/h13-19,21,25-26H,2-11H2,1H3,(H2,24,30)
InChIKeyOIIJNKRHQFLLRP-UHFFFAOYSA-N
MW460.45 g/mol
LogP1.28
Rot. Bonds3

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

1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide (PubChem CID 140882623) has the molecular formula C21H35Cl2N5O2 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide
PubChem CID140882623
Molecular FormulaC21H35Cl2N5O2
Molecular Weight460.45 g/mol
Exact Mass459.22
IUPAC Name1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C(N)=O
InChIInChI=1S/C21H35Cl2N5O2/c1-12(29)28-7-6-27(10-19(28)20(24)30)21-16-8-15(13-2-4-14(22)5-3-13)17(23)9-18(16)25-11-26-21/h13-19,21,25-26H,2-11H2,1H3,(H2,24,30)
InChIKeyOIIJNKRHQFLLRP-UHFFFAOYSA-N
XLogP1.28
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide?
The IUPAC name of 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) is 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide.
What is the SMILES notation for 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide?
The canonical SMILES for 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide is CC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C(N)=O.
What is the InChIKey of 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide?
The InChIKey is OIIJNKRHQFLLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35Cl2N5O2/c1-12(29)28-7-6-27(10-19(28)20(24)30)21-16-8-15(13-2-4-14(22)5-3-13)17(23)9-18(16)25-11-26-21/h13-19,21,25-26H,2-11H2,1H3,(H2,24,30).
What are the key properties of 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide?
1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 140882623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).