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

C20H27N5O2 — CID 124687010

IUPAC[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESCOc1ccccc1C[C@@H]1CCCN1C(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C20H27N5O2/c1-27-19-7-3-2-5-15(19)13-17-6-4-12-24(17)20(26)18-14-25(23-22-18)16-8-10-21-11-9-16/h2-3,5,7,14,16-17,21H,4,6,8-13H2,1H3/t17-/m0/s1
InChIKeyXLNGTOIQARKYHG-KRWDZBQOSA-N
MW369.47 g/mol
LogP2.06
Rot. Bonds5

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

[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 124687010) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID124687010
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESCOc1ccccc1C[C@@H]1CCCN1C(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C20H27N5O2/c1-27-19-7-3-2-5-15(19)13-17-6-4-12-24(17)20(26)18-14-25(23-22-18)16-8-10-21-11-9-16/h2-3,5,7,14,16-17,21H,4,6,8-13H2,1H3/t17-/m0/s1
InChIKeyXLNGTOIQARKYHG-KRWDZBQOSA-N
XLogP2.06
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone (CID 124687010) is [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone is COc1ccccc1C[C@@H]1CCCN1C(=O)c1cn(C2CCNCC2)nn1.
What is the InChIKey of [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is XLNGTOIQARKYHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-27-19-7-3-2-5-15(19)13-17-6-4-12-24(17)20(26)18-14-25(23-22-18)16-8-10-21-11-9-16/h2-3,5,7,14,16-17,21H,4,6,8-13H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 124687010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).