2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

C25H29N5O3 — CID 138554206

IUPAC2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESCOCC1CCN(c2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2)C1
InChIInChI=1S/C25H29N5O3/c1-33-17-18-10-11-30(16-18)20-8-6-19(7-9-20)24(32)28-12-14-29(15-13-28)25-26-22-5-3-2-4-21(22)23(31)27-25/h2-9,18H,10-17H2,1H3,(H,26,27,31)
InChIKeyOUWFIHXNVHQWBI-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.36
Rot. Bonds5

About 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138554206) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138554206
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESCOCC1CCN(c2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2)C1
InChIInChI=1S/C25H29N5O3/c1-33-17-18-10-11-30(16-18)20-8-6-19(7-9-20)24(32)28-12-14-29(15-13-28)25-26-22-5-3-2-4-21(22)23(31)27-25/h2-9,18H,10-17H2,1H3,(H,26,27,31)
InChIKeyOUWFIHXNVHQWBI-UHFFFAOYSA-N
XLogP2.36
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
3-[4-[4-(methoxymethyl)piperidine-1-carbonyl]phenyl]-2-methylquinazolin-4-one
CID 126787810
2-[4-[4-(2-cyclopropyl-4H-imidazol-5-yl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 159431795
2-[4-(aminomethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 136668716
2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 142555409
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629
2-[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3H-quinazolin-4-one
CID 136706838
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137267488
2-[4-(methoxymethyl)piperidin-1-yl]-1H-benzimidazole
CID 133410263

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (CID 138554206) is 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is COCC1CCN(c2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2)C1.
What is the InChIKey of 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is OUWFIHXNVHQWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-33-17-18-10-11-30(16-18)20-8-6-19(7-9-20)24(32)28-12-14-29(15-13-28)25-26-22-5-3-2-4-21(22)23(31)27-25/h2-9,18H,10-17H2,1H3,(H,26,27,31).
What are the key properties of 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 447.54 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138554206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).