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

C22H37Cl2N5O2 — CID 140882629

IUPAC4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide
SMILESCCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C(N)=O
InChIInChI=1S/C22H37Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h13-19,22,26-27H,2-12H2,1H3,(H2,25,31)
InChIKeyPLPJQIPHGHSETG-UHFFFAOYSA-N
MW474.48 g/mol
LogP1.67
Rot. Bonds4

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

4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide (PubChem CID 140882629) has the molecular formula C22H37Cl2N5O2 and a molecular weight of 474.48 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-propanoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide
PubChem CID140882629
Molecular FormulaC22H37Cl2N5O2
Molecular Weight474.48 g/mol
Exact Mass473.23
IUPAC Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide
SMILESCCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C(N)=O
InChIInChI=1S/C22H37Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h13-19,22,26-27H,2-12H2,1H3,(H2,25,31)
InChIKeyPLPJQIPHGHSETG-UHFFFAOYSA-N
XLogP1.67
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 51.67
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 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide?
The IUPAC name of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide (CID 140882629) is 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-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]-1-propanoylpiperazine-2-carboxamide?
The canonical SMILES for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide is CCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CC1C(N)=O.
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-propanoylpiperazine-2-carboxamide?
The InChIKey is PLPJQIPHGHSETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h13-19,22,26-27H,2-12H2,1H3,(H2,25,31).
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-propanoylpiperazine-2-carboxamide?
4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carboxamide has a molecular weight of 474.48 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 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]-1-propanoylpiperazine-2-carboxamide is sourced from PubChem (CID 140882629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).