3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one

C17H20N6O2 — CID 128982702

IUPAC3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCn2cnc3ccccc3c2=O)C1
InChIInChI=1S/C17H20N6O2/c1-25-12-8-15(16-18-10-20-21-16)22(9-12)6-7-23-11-19-14-5-3-2-4-13(14)17(23)24/h2-5,10-12,15H,6-9H2,1H3,(H,18,20,21)/t12-,15+/m1/s1
InChIKeyPYSLAQODZYMJOR-DOMZBBRYSA-N
MW340.39 g/mol
LogP0.98
Rot. Bonds5

About 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one

3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one (PubChem CID 128982702) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
PubChem CID128982702
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCn2cnc3ccccc3c2=O)C1
InChIInChI=1S/C17H20N6O2/c1-25-12-8-15(16-18-10-20-21-16)22(9-12)6-7-23-11-19-14-5-3-2-4-13(14)17(23)24/h2-5,10-12,15H,6-9H2,1H3,(H,18,20,21)/t12-,15+/m1/s1
InChIKeyPYSLAQODZYMJOR-DOMZBBRYSA-N
XLogP0.98
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one with MolForge

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Related Compounds

(2S,4S)-4-methoxy-1-[2-(4-oxoquinazolin-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 128982167
methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 99984230
5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 128979892
3-[3-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128983150
3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128984837
1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one
CID 128985321
3-propylquinazolin-4-one
CID 529124
(2-cyclopropylquinolin-4-yl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 154737146
3-[2-(pentan-3-ylamino)ethyl]quinazolin-4-one
CID 3026522
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 128985253
[(1R,2R)-2-methoxycyclopentyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 96523727
methyl 3-oxo-5-(4-oxoquinazolin-3-yl)pentanoate
CID 46949976

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one (CID 128982702) is 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCn2cnc3ccccc3c2=O)C1.
What is the InChIKey of 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one?
The InChIKey is PYSLAQODZYMJOR-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-25-12-8-15(16-18-10-20-21-16)22(9-12)6-7-23-11-19-14-5-3-2-4-13(14)17(23)24/h2-5,10-12,15H,6-9H2,1H3,(H,18,20,21)/t12-,15+/m1/s1.
What are the key properties of 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one?
3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 340.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 128982702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).