2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one

C18H22N6O — CID 136727623

IUPAC2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C18H22N6O/c1-13(17-21-16-7-3-2-6-15(16)18(25)22-17)23-8-4-5-14(9-23)10-24-12-19-11-20-24/h2-3,6-7,11-14H,4-5,8-10H2,1H3,(H,21,22,25)/t13-,14+/m1/s1
InChIKeyCLPQJBBEIUXCDR-KGLIPLIRSA-N
MW338.42 g/mol
LogP1.99
Rot. Bonds4

About 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 136727623) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID136727623
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C18H22N6O/c1-13(17-21-16-7-3-2-6-15(16)18(25)22-17)23-8-4-5-14(9-23)10-24-12-19-11-20-24/h2-3,6-7,11-14H,4-5,8-10H2,1H3,(H,21,22,25)/t13-,14+/m1/s1
InChIKeyCLPQJBBEIUXCDR-KGLIPLIRSA-N
XLogP1.99
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136680674
ethyl 1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-3-carboxylate
CID 135952979
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136912907
2-[(1R)-1-(4-benzylpiperidin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612926
2-[(1R)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-3H-quinazolin-4-one
CID 136756837
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
2-[(1S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136898181
2-[1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137152274
2-[(1S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3H-quinazolin-4-one
CID 135612866
2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136727620
(2R)-N-(2-phenylethyl)-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide
CID 95342886
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one (CID 136727623) is 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@H](Cn2cncn2)C1.
What is the InChIKey of 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is CLPQJBBEIUXCDR-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13(17-21-16-7-3-2-6-15(16)18(25)22-17)23-8-4-5-14(9-23)10-24-12-19-11-20-24/h2-3,6-7,11-14H,4-5,8-10H2,1H3,(H,21,22,25)/t13-,14+/m1/s1.
What are the key properties of 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 338.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136727623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).