N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide

C27H38Cl2N4O4 — CID 155818437

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
SMILESCOC(C)C(=O)N1CCC(C2CCC3NCN(CC(=O)N(C)Cc4ccc(Cl)c(Cl)c4)C(=O)C3C2)CC1
InChIInChI=1S/C27H38Cl2N4O4/c1-17(37-3)26(35)32-10-8-19(9-11-32)20-5-7-24-21(13-20)27(36)33(16-30-24)15-25(34)31(2)14-18-4-6-22(28)23(29)12-18/h4,6,12,17,19-21,24,30H,5,7-11,13-16H2,1-3H3
InChIKeyIFKOQDJAWHTUPE-UHFFFAOYSA-N
MW553.53 g/mol
LogP3.40
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide

N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide (PubChem CID 155818437) has the molecular formula C27H38Cl2N4O4 and a molecular weight of 553.53 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
PubChem CID155818437
Molecular FormulaC27H38Cl2N4O4
Molecular Weight553.53 g/mol
Exact Mass552.23
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
SMILESCOC(C)C(=O)N1CCC(C2CCC3NCN(CC(=O)N(C)Cc4ccc(Cl)c(Cl)c4)C(=O)C3C2)CC1
InChIInChI=1S/C27H38Cl2N4O4/c1-17(37-3)26(35)32-10-8-19(9-11-32)20-5-7-24-21(13-20)27(36)33(16-30-24)15-25(34)31(2)14-18-4-6-22(28)23(29)12-18/h4,6,12,17,19-21,24,30H,5,7-11,13-16H2,1-3H3
InChIKeyIFKOQDJAWHTUPE-UHFFFAOYSA-N
XLogP3.40
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide (CID 155818437) is N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide is COC(C)C(=O)N1CCC(C2CCC3NCN(CC(=O)N(C)Cc4ccc(Cl)c(Cl)c4)C(=O)C3C2)CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide?
The InChIKey is IFKOQDJAWHTUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38Cl2N4O4/c1-17(37-3)26(35)32-10-8-19(9-11-32)20-5-7-24-21(13-20)27(36)33(16-30-24)15-25(34)31(2)14-18-4-6-22(28)23(29)12-18/h4,6,12,17,19-21,24,30H,5,7-11,13-16H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide has a molecular weight of 553.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide is sourced from PubChem (CID 155818437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).