[4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

C21H29N5O3 — CID 90977024

IUPAC[4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESCCOc1c(OC)cccc1C1CNCC1C(=O)N1CCC(n2cnnc2)CC1
InChIInChI=1S/C21H29N5O3/c1-3-29-20-16(5-4-6-19(20)28-2)17-11-22-12-18(17)21(27)25-9-7-15(8-10-25)26-13-23-24-14-26/h4-6,13-15,17-18,22H,3,7-12H2,1-2H3
InChIKeyPGUBBESILIWTTR-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.85
Rot. Bonds6

About [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

[4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (PubChem CID 90977024) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
PubChem CID90977024
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESCCOc1c(OC)cccc1C1CNCC1C(=O)N1CCC(n2cnnc2)CC1
InChIInChI=1S/C21H29N5O3/c1-3-29-20-16(5-4-6-19(20)28-2)17-11-22-12-18(17)21(27)25-9-7-15(8-10-25)26-13-23-24-14-26/h4-6,13-15,17-18,22H,3,7-12H2,1-2H3
InChIKeyPGUBBESILIWTTR-UHFFFAOYSA-N
XLogP1.85
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide
CID 72874132
8-methoxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]chromane-3-carboxamide
CID 72927823
rel-(2S,6R)-12-[(2-fluorophenyl)acetyl]-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one
CID 155919237
8-methoxy-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]chromane-3-carboxamide
CID 56722166
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 46893346
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone
CID 58549347
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one
CID 67535834
[4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 123275623
acetylene;(3R)-3-(2-ethoxy-3-methoxyphenyl)pyrrolidin-1-ium;4-(1H-1,2,4-triazol-4-ium-4-yl)piperidine-1-carbaldehyde
CID 144041650
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone dichloride
CID 160480123
(6R,7S)-N-benzyl-7-(2,3-dimethoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1939140
(6R,7R)-N-benzyl-7-(2,3-dimethoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1939142

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (CID 90977024) is [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is CCOc1c(OC)cccc1C1CNCC1C(=O)N1CCC(n2cnnc2)CC1.
What is the InChIKey of [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is PGUBBESILIWTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-29-20-16(5-4-6-19(20)28-2)17-11-22-12-18(17)21(27)25-9-7-15(8-10-25)26-13-23-24-14-26/h4-6,13-15,17-18,22H,3,7-12H2,1-2H3.
What are the key properties of [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
[4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 399.50 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 90977024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).