[1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone

C20H27N5O2 — CID 45167556

IUPAC[1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1CN1CCCC(n2cc(C(=O)N3CCCC3)nn2)C1
InChIInChI=1S/C20H27N5O2/c1-27-19-9-3-2-7-16(19)13-23-10-6-8-17(14-23)25-15-18(21-22-25)20(26)24-11-4-5-12-24/h2-3,7,9,15,17H,4-6,8,10-14H2,1H3
InChIKeyNRVACGBMWAPSFI-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.36
Rot. Bonds5

About [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45167556) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID45167556
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1CN1CCCC(n2cc(C(=O)N3CCCC3)nn2)C1
InChIInChI=1S/C20H27N5O2/c1-27-19-9-3-2-7-16(19)13-23-10-6-8-17(14-23)25-15-18(21-22-25)20(26)24-11-4-5-12-24/h2-3,7,9,15,17H,4-6,8,10-14H2,1H3
InChIKeyNRVACGBMWAPSFI-UHFFFAOYSA-N
XLogP2.36
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 45167556) is [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is COc1ccccc1CN1CCCC(n2cc(C(=O)N3CCCC3)nn2)C1.
What is the InChIKey of [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NRVACGBMWAPSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-27-19-9-3-2-7-16(19)13-23-10-6-8-17(14-23)25-15-18(21-22-25)20(26)24-11-4-5-12-24/h2-3,7,9,15,17H,4-6,8,10-14H2,1H3.
What are the key properties of [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 369.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45167556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).