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

C22H31N5O3 — CID 42321403

IUPAC[1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CN2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)c(OC)c1C
InChIInChI=1S/C22H31N5O3/c1-16-20(29-2)7-6-17(21(16)30-3)14-25-12-8-18(9-13-25)27-15-19(23-24-27)22(28)26-10-4-5-11-26/h6-7,15,18H,4-5,8-14H2,1-3H3
InChIKeyOWKSABRXNKEFHO-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.68
Rot. Bonds6

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

[1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42321403) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42321403
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CN2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)c(OC)c1C
InChIInChI=1S/C22H31N5O3/c1-16-20(29-2)7-6-17(21(16)30-3)14-25-12-8-18(9-13-25)27-15-19(23-24-27)22(28)26-10-4-5-11-26/h6-7,15,18H,4-5,8-14H2,1-3H3
InChIKeyOWKSABRXNKEFHO-UHFFFAOYSA-N
XLogP2.68
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-Dimethoxybenzyl)-5-methylpyrazine-2-carboxamide
CID 653853
[1-[1-[(3,5-Dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45167502
(4-Benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
N-(1-{1-[4-(benzyloxy)-2-methoxyphenyl]ethyl}azetidin-3-yl)-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
CID 132220041
1-cyclopropyl-N-[1-(1-(2-methoxy-3-[(methylamino)methyl]phenyl}ethyl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
CID 132220071
1-(4-methoxybenzyl)-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 26317306
Piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone
CID 42398062
Piperidin-1-yl-[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45166683
N-cyclopentyl-1-[1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45167214
Piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45167255
N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45167294
Piperidin-1-yl-[1-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45167385

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 42321403) is [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is COc1ccc(CN2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)c(OC)c1C.
What is the InChIKey of [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OWKSABRXNKEFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-16-20(29-2)7-6-17(21(16)30-3)14-25-12-8-18(9-13-25)27-15-19(23-24-27)22(28)26-10-4-5-11-26/h6-7,15,18H,4-5,8-14H2,1-3H3.
What are the key properties of [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 413.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42321403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).