2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one

C23H26N6O — CID 160748550

IUPAC2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3n[nH]c4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C23H26N6O/c30-23-18-8-2-3-9-19(18)24-21(25-23)11-5-6-12-28-13-15-29(16-14-28)22-17-7-1-4-10-20(17)26-27-22/h1-4,7-10H,5-6,11-16H2,(H,26,27)(H,24,25,30)
InChIKeyRWMXQOIYWHPCNJ-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.94
Rot. Bonds6

About 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one

2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one (PubChem CID 160748550) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one
PubChem CID160748550
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3n[nH]c4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C23H26N6O/c30-23-18-8-2-3-9-19(18)24-21(25-23)11-5-6-12-28-13-15-29(16-14-28)22-17-7-1-4-10-20(17)26-27-22/h1-4,7-10H,5-6,11-16H2,(H,26,27)(H,24,25,30)
InChIKeyRWMXQOIYWHPCNJ-UHFFFAOYSA-N
XLogP2.94
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
2-[2-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136513777
3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one
CID 70340905
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136733737
2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728511
2-[4-(2-aminoethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 136923010
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
4-(4-oxo-3H-quinazolin-2-yl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 136902471
5,6-dimethyl-2-[5-(4-phenylpiperazin-1-yl)pentyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728510

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one (CID 160748550) is 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one is O=c1[nH]c(CCCCN2CCN(c3n[nH]c4ccccc34)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one?
The InChIKey is RWMXQOIYWHPCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c30-23-18-8-2-3-9-19(18)24-21(25-23)11-5-6-12-28-13-15-29(16-14-28)22-17-7-1-4-10-20(17)26-27-22/h1-4,7-10H,5-6,11-16H2,(H,26,27)(H,24,25,30).
What are the key properties of 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one?
2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one has a molecular weight of 402.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-3H-quinazolin-4-one is sourced from PubChem (CID 160748550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).