1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide

C20H33Cl3N4O2 — CID 140882605

IUPAC1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide
SMILESO=C(NO)C1CCCN(C2NCNC3CC(Cl)C(C4CC(Cl)CCC4Cl)CC32)C1
InChIInChI=1S/C20H33Cl3N4O2/c21-12-3-4-16(22)13(6-12)14-7-15-18(8-17(14)23)24-10-25-19(15)27-5-1-2-11(9-27)20(28)26-29/h11-19,24-25,29H,1-10H2,(H,26,28)
InChIKeyHLJZIBAOQRHQFF-UHFFFAOYSA-N
MW467.87 g/mol
LogP2.70
Rot. Bonds3

About 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide

1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide (PubChem CID 140882605) has the molecular formula C20H33Cl3N4O2 and a molecular weight of 467.87 g/mol. Its IUPAC name is 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide
PubChem CID140882605
Molecular FormulaC20H33Cl3N4O2
Molecular Weight467.87 g/mol
Exact Mass466.17
IUPAC Name1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide
SMILESO=C(NO)C1CCCN(C2NCNC3CC(Cl)C(C4CC(Cl)CCC4Cl)CC32)C1
InChIInChI=1S/C20H33Cl3N4O2/c21-12-3-4-16(22)13(6-12)14-7-15-18(8-17(14)23)24-10-25-19(15)27-5-1-2-11(9-27)20(28)26-29/h11-19,24-25,29H,1-10H2,(H,26,28)
InChIKeyHLJZIBAOQRHQFF-UHFFFAOYSA-N
XLogP2.70
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide?
The IUPAC name of 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) is 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide?
The canonical SMILES for 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide is O=C(NO)C1CCCN(C2NCNC3CC(Cl)C(C4CC(Cl)CCC4Cl)CC32)C1.
What is the InChIKey of 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide?
The InChIKey is HLJZIBAOQRHQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Cl3N4O2/c21-12-3-4-16(22)13(6-12)14-7-15-18(8-17(14)23)24-10-25-19(15)27-5-1-2-11(9-27)20(28)26-29/h11-19,24-25,29H,1-10H2,(H,26,28).
What are the key properties of 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide?
1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide has a molecular weight of 467.87 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-(2,5-dichlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 140882605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).