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

C29H28N6O4 — CID 20880920

IUPAC1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)nnc23)cc1
InChIInChI=1S/C29H28N6O4/c1-20-8-10-21(11-9-20)19-34-27(37)22-5-2-3-6-23(22)35-25(30-31-29(34)35)12-13-26(36)32-14-16-33(17-15-32)28(38)24-7-4-18-39-24/h2-11,18H,12-17,19H2,1H3
InChIKeyNLDLKJKWJCGNGN-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.91
Rot. Bonds6

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

1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 20880920) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID20880920
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)nnc23)cc1
InChIInChI=1S/C29H28N6O4/c1-20-8-10-21(11-9-20)19-34-27(37)22-5-2-3-6-23(22)35-25(30-31-29(34)35)12-13-26(36)32-14-16-33(17-15-32)28(38)24-7-4-18-39-24/h2-11,18H,12-17,19H2,1H3
InChIKeyNLDLKJKWJCGNGN-UHFFFAOYSA-N
XLogP2.91
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 20880920) is 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)nnc23)cc1.
What is the InChIKey of 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NLDLKJKWJCGNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-20-8-10-21(11-9-20)19-34-27(37)22-5-2-3-6-23(22)35-25(30-31-29(34)35)12-13-26(36)32-14-16-33(17-15-32)28(38)24-7-4-18-39-24/h2-11,18H,12-17,19H2,1H3.
What are the key properties of 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 524.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 20880920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).