[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

C20H27N5O2 — CID 124693006

IUPAC[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCOc1cccc([C@@H]2CCCN2C(=O)c2nnn(C3CCNCC3)c2C)c1
InChIInChI=1S/C20H27N5O2/c1-14-19(22-23-25(14)16-8-10-21-11-9-16)20(26)24-12-4-7-18(24)15-5-3-6-17(13-15)27-2/h3,5-6,13,16,18,21H,4,7-12H2,1-2H3/t18-/m0/s1
InChIKeyZNJMPINGMOJLCL-SFHVURJKSA-N
MW369.47 g/mol
LogP2.50
Rot. Bonds4

About [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 124693006) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID124693006
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCOc1cccc([C@@H]2CCCN2C(=O)c2nnn(C3CCNCC3)c2C)c1
InChIInChI=1S/C20H27N5O2/c1-14-19(22-23-25(14)16-8-10-21-11-9-16)20(26)24-12-4-7-18(24)15-5-3-6-17(13-15)27-2/h3,5-6,13,16,18,21H,4,7-12H2,1-2H3/t18-/m0/s1
InChIKeyZNJMPINGMOJLCL-SFHVURJKSA-N
XLogP2.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (CID 124693006) is [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is COc1cccc([C@@H]2CCCN2C(=O)c2nnn(C3CCNCC3)c2C)c1.
What is the InChIKey of [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is ZNJMPINGMOJLCL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14-19(22-23-25(14)16-8-10-21-11-9-16)20(26)24-12-4-7-18(24)15-5-3-6-17(13-15)27-2/h3,5-6,13,16,18,21H,4,7-12H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 124693006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).