2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C26H35N5O3 — CID 131954101

IUPAC2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)NC2CCCCC12
InChIInChI=1S/C26H35N5O3/c32-24(12-6-11-23-27-21-10-5-4-9-20(21)25(33)29-23)30-15-13-19(14-16-30)31-17-22(28-26(31)34)18-7-2-1-3-8-18/h1-3,7-8,17,19-21,23,27H,4-6,9-16H2,(H,28,34)(H,29,33)
InChIKeyJPYLXBBIYPSYEQ-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.78
Rot. Bonds6

About 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 131954101) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID131954101
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)NC2CCCCC12
InChIInChI=1S/C26H35N5O3/c32-24(12-6-11-23-27-21-10-5-4-9-20(21)25(33)29-23)30-15-13-19(14-16-30)31-17-22(28-26(31)34)18-7-2-1-3-8-18/h1-3,7-8,17,19-21,23,27H,4-6,9-16H2,(H,28,34)(H,29,33)
InChIKeyJPYLXBBIYPSYEQ-UHFFFAOYSA-N
XLogP2.78
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 131954101) is 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCCC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is JPYLXBBIYPSYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c32-24(12-6-11-23-27-21-10-5-4-9-20(21)25(33)29-23)30-15-13-19(14-16-30)31-17-22(28-26(31)34)18-7-2-1-3-8-18/h1-3,7-8,17,19-21,23,27H,4-6,9-16H2,(H,28,34)(H,29,33).
What are the key properties of 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 465.60 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 131954101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).