2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C21H20N6O2 — CID 135891492

IUPAC2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=C(c1n[nH]c2ccccc12)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H20N6O2/c28-20-15-6-2-3-7-16(15)22-18(23-20)13-26-9-11-27(12-10-26)21(29)19-14-5-1-4-8-17(14)24-25-19/h1-8H,9-13H2,(H,24,25)(H,22,23,28)
InChIKeyPMMOVTBEAQYIHA-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.76
Rot. Bonds3

About 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135891492) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135891492
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=C(c1n[nH]c2ccccc12)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H20N6O2/c28-20-15-6-2-3-7-16(15)22-18(23-20)13-26-9-11-27(12-10-26)21(29)19-14-5-1-4-8-17(14)24-25-19/h1-8H,9-13H2,(H,24,25)(H,22,23,28)
InChIKeyPMMOVTBEAQYIHA-UHFFFAOYSA-N
XLogP1.76
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
2-[[4-(4-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963194
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[[4-(6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963619
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135892404
1-(azepan-1-yl)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]ethanone
CID 17407477
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135775925

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135891492) is 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is O=C(c1n[nH]c2ccccc12)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is PMMOVTBEAQYIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c28-20-15-6-2-3-7-16(15)22-18(23-20)13-26-9-11-27(12-10-26)21(29)19-14-5-1-4-8-17(14)24-25-19/h1-8H,9-13H2,(H,24,25)(H,22,23,28).
What are the key properties of 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 388.43 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).