[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone

C22H29N5O4 — CID 45167543

IUPAC[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(CN2CCCC(Cn3cc(C(=O)N4CCCC4)nn3)C2)cc2c1OCO2
InChIInChI=1S/C22H29N5O4/c1-29-19-9-17(10-20-21(19)31-15-30-20)12-25-6-4-5-16(11-25)13-27-14-18(23-24-27)22(28)26-7-2-3-8-26/h9-10,14,16H,2-8,11-13,15H2,1H3
InChIKeyLHXIPEHQMDNRHQ-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.16
Rot. Bonds6

About [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45167543) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID45167543
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(CN2CCCC(Cn3cc(C(=O)N4CCCC4)nn3)C2)cc2c1OCO2
InChIInChI=1S/C22H29N5O4/c1-29-19-9-17(10-20-21(19)31-15-30-20)12-25-6-4-5-16(11-25)13-27-14-18(23-24-27)22(28)26-7-2-3-8-26/h9-10,14,16H,2-8,11-13,15H2,1H3
InChIKeyLHXIPEHQMDNRHQ-UHFFFAOYSA-N
XLogP2.16
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
CID 26341215
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
CID 74246946
[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42272938
2-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56904179
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45176404
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952364
N,N-diethyl-1-[[1-(furan-3-ylmethyl)piperidin-3-yl]methyl]triazole-4-carboxamide
CID 45202777
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]triazol-4-yl]methanone
CID 26326410
1-[[1-[1-[(4-methoxyphenyl)methyl]triazole-4-carbonyl]piperidin-3-yl]methyl]pyrrolidin-2-one
CID 45188655
N-[4-cyclopropyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
CID 156605646
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 45167543) is [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone is COc1cc(CN2CCCC(Cn3cc(C(=O)N4CCCC4)nn3)C2)cc2c1OCO2.
What is the InChIKey of [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LHXIPEHQMDNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-29-19-9-17(10-20-21(19)31-15-30-20)12-25-6-4-5-16(11-25)13-27-14-18(23-24-27)22(28)26-7-2-3-8-26/h9-10,14,16H,2-8,11-13,15H2,1H3.
What are the key properties of [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 427.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45167543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).