4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C28H26N6O4 — CID 22423851

IUPAC4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C28H26N6O4/c35-25(31-14-16-32(17-15-31)27(37)23-11-6-18-38-23)13-12-24-29-30-28-33(19-20-7-2-1-3-8-20)26(36)21-9-4-5-10-22(21)34(24)28/h1-11,18H,12-17,19H2
InChIKeyDQOZMQVJWMIZHT-UHFFFAOYSA-N
MW510.55 g/mol
LogP2.60
Rot. Bonds6

About 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22423851) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22423851
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C28H26N6O4/c35-25(31-14-16-32(17-15-31)27(37)23-11-6-18-38-23)13-12-24-29-30-28-33(19-20-7-2-1-3-8-20)26(36)21-9-4-5-10-22(21)34(24)28/h1-11,18H,12-17,19H2
InChIKeyDQOZMQVJWMIZHT-UHFFFAOYSA-N
XLogP2.60
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22423851) is 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DQOZMQVJWMIZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c35-25(31-14-16-32(17-15-31)27(37)23-11-6-18-38-23)13-12-24-29-30-28-33(19-20-7-2-1-3-8-20)26(36)21-9-4-5-10-22(21)34(24)28/h1-11,18H,12-17,19H2.
What are the key properties of 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 510.55 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22423851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).