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

C20H34N6O — CID 56880275

IUPAC[1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCn1ncnc1CN1CCC(N2CCCC(C(=O)N3CCCC3)C2)CC1
InChIInChI=1S/C20H34N6O/c1-2-26-19(21-16-22-26)15-23-12-7-18(8-13-23)25-11-5-6-17(14-25)20(27)24-9-3-4-10-24/h16-18H,2-15H2,1H3
InChIKeyNHCCUMQHOKGPLQ-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.60
Rot. Bonds5

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

[1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56880275) has the molecular formula C20H34N6O and a molecular weight of 374.53 g/mol. Its IUPAC name is [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID56880275
Molecular FormulaC20H34N6O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name[1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCn1ncnc1CN1CCC(N2CCCC(C(=O)N3CCCC3)C2)CC1
InChIInChI=1S/C20H34N6O/c1-2-26-19(21-16-22-26)15-23-12-7-18(8-13-23)25-11-5-6-17(14-25)20(27)24-9-3-4-10-24/h16-18H,2-15H2,1H3
InChIKeyNHCCUMQHOKGPLQ-UHFFFAOYSA-N
XLogP1.60
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclohexylmethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 45224554
1-(2-amino-2-oxoethyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 47000434
3-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 53577472
3-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 53610044
N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,1'-dimethyl-1,4'-bipiperidine-3-carboxamide
CID 56878147
N,1'-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide
CID 56879690
2-ethyl-9-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70773141
N,4-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2-oxopiperidin-1-yl)pentanamide
CID 71972493
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 72142813
7-Cyclopentyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72858894
1-cyclopentyl-N-methyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide
CID 72860922
7-cyclohexyl-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72861700

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 56880275) is [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is CCn1ncnc1CN1CCC(N2CCCC(C(=O)N3CCCC3)C2)CC1.
What is the InChIKey of [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NHCCUMQHOKGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O/c1-2-26-19(21-16-22-26)15-23-12-7-18(8-13-23)25-11-5-6-17(14-25)20(27)24-9-3-4-10-24/h16-18H,2-15H2,1H3.
What are the key properties of [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 374.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56880275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).