2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one

C25H26N4O — CID 135722471

IUPAC2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H26N4O/c1-18(24-26-23-12-5-4-11-22(23)25(30)27-24)29-15-13-28(14-16-29)17-20-9-6-8-19-7-2-3-10-21(19)20/h2-12,18H,13-17H2,1H3,(H,26,27,30)/t18-/m0/s1
InChIKeyKNURCDQJXVCULH-SFHVURJKSA-N
MW398.51 g/mol
LogP3.96
Rot. Bonds4

About 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135722471) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135722471
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H26N4O/c1-18(24-26-23-12-5-4-11-22(23)25(30)27-24)29-15-13-28(14-16-29)17-20-9-6-8-19-7-2-3-10-21(19)20/h2-12,18H,13-17H2,1H3,(H,26,27,30)/t18-/m0/s1
InChIKeyKNURCDQJXVCULH-SFHVURJKSA-N
XLogP3.96
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
2-[(1R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135954337
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762
2-[(1R)-1-(4-benzylpiperidin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612926
2-[1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135620653
N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide
CID 135751742
2-[(1R)-1-[4-(2-methylpropoxy)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136892706
2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 136523930
2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one
CID 137205793
2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136527132
2-[1-(3-oxopiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135997912
2-[1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137152274

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one (CID 135722471) is 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is KNURCDQJXVCULH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O/c1-18(24-26-23-12-5-4-11-22(23)25(30)27-24)29-15-13-28(14-16-29)17-20-9-6-8-19-7-2-3-10-21(19)20/h2-12,18H,13-17H2,1H3,(H,26,27,30)/t18-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 398.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135722471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).