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

C19H33Cl2N5O2 — CID 140882643

IUPAC4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide
SMILESO=C(NO)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1
InChIInChI=1S/C19H33Cl2N5O2/c20-13-3-1-12(2-4-13)14-9-15-17(10-16(14)21)22-11-23-18(15)25-5-7-26(8-6-25)19(27)24-28/h12-18,22-23,28H,1-11H2,(H,24,27)
InChIKeyITHZHKOPHNAFIT-UHFFFAOYSA-N
MW434.41 g/mol
LogP1.98
Rot. Bonds2

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

4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide (PubChem CID 140882643) has the molecular formula C19H33Cl2N5O2 and a molecular weight of 434.41 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]-N-hydroxypiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide
PubChem CID140882643
Molecular FormulaC19H33Cl2N5O2
Molecular Weight434.41 g/mol
Exact Mass433.20
IUPAC Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide
SMILESO=C(NO)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1
InChIInChI=1S/C19H33Cl2N5O2/c20-13-3-1-12(2-4-13)14-9-15-17(10-16(14)21)22-11-23-18(15)25-5-7-26(8-6-25)19(27)24-28/h12-18,22-23,28H,1-11H2,(H,24,27)
InChIKeyITHZHKOPHNAFIT-UHFFFAOYSA-N
XLogP1.98
TPSA79.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.98
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 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide?
The IUPAC name of 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) is 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide.
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]-N-hydroxypiperazine-1-carboxamide?
The canonical SMILES for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide is O=C(NO)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1.
What is the InChIKey of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide?
The InChIKey is ITHZHKOPHNAFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33Cl2N5O2/c20-13-3-1-12(2-4-13)14-9-15-17(10-16(14)21)22-11-23-18(15)25-5-7-26(8-6-25)19(27)24-28/h12-18,22-23,28H,1-11H2,(H,24,27).
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]-N-hydroxypiperazine-1-carboxamide?
4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-N-hydroxypiperazine-1-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 5 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]-N-hydroxypiperazine-1-carboxamide is sourced from PubChem (CID 140882643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).