2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C24H32ClN5O3 — CID 131954081

IUPAC2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)NC2CCCCC12
InChIInChI=1S/C24H32ClN5O3/c25-15-8-9-20-19(14-15)27-24(33)30(20)16-10-12-29(13-11-16)22(31)7-3-6-21-26-18-5-2-1-4-17(18)23(32)28-21/h8-9,14,16-18,21,26H,1-7,10-13H2,(H,27,33)(H,28,32)
InChIKeyAGBSQAZXNXPDIH-UHFFFAOYSA-N
MW474.01 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 131954081) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID131954081
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)NC2CCCCC12
InChIInChI=1S/C24H32ClN5O3/c25-15-8-9-20-19(14-15)27-24(33)30(20)16-10-12-29(13-11-16)22(31)7-3-6-21-26-18-5-2-1-4-17(18)23(32)28-21/h8-9,14,16-18,21,26H,1-7,10-13H2,(H,27,33)(H,28,32)
InChIKeyAGBSQAZXNXPDIH-UHFFFAOYSA-N
XLogP2.92
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-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-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 131954081) is 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is AGBSQAZXNXPDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c25-15-8-9-20-19(14-15)27-24(33)30(20)16-10-12-29(13-11-16)22(31)7-3-6-21-26-18-5-2-1-4-17(18)23(32)28-21/h8-9,14,16-18,21,26H,1-7,10-13H2,(H,27,33)(H,28,32).
What are the key properties of 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 474.01 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 131954081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).