2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one

C23H25ClN4O — CID 169148949

IUPAC2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2CCN(C3CCN(c4ccc(Cl)cc4)CC3)C2)nc2ccccc12
InChIInChI=1S/C23H25ClN4O/c24-17-5-7-18(8-6-17)27-13-10-19(11-14-27)28-12-9-16(15-28)22-25-21-4-2-1-3-20(21)23(29)26-22/h1-8,16,19H,9-15H2,(H,25,26,29)
InChIKeyHAMLGEBBJUQABH-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.03
Rot. Bonds3

About 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one

2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one (PubChem CID 169148949) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one
PubChem CID169148949
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2CCN(C3CCN(c4ccc(Cl)cc4)CC3)C2)nc2ccccc12
InChIInChI=1S/C23H25ClN4O/c24-17-5-7-18(8-6-17)27-13-10-19(11-14-27)28-12-9-16(15-28)22-25-21-4-2-1-3-20(21)23(29)26-22/h1-8,16,19H,9-15H2,(H,25,26,29)
InChIKeyHAMLGEBBJUQABH-UHFFFAOYSA-N
XLogP4.03
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one (CID 169148949) is 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one is O=c1[nH]c(C2CCN(C3CCN(c4ccc(Cl)cc4)CC3)C2)nc2ccccc12.
What is the InChIKey of 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one?
The InChIKey is HAMLGEBBJUQABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c24-17-5-7-18(8-6-17)27-13-10-19(11-14-27)28-12-9-16(15-28)22-25-21-4-2-1-3-20(21)23(29)26-22/h1-8,16,19H,9-15H2,(H,25,26,29).
What are the key properties of 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one?
2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one has a molecular weight of 408.93 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 169148949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).