1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

C26H35N5O4 — CID 55618753

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(C(=O)N3CCCC3c3nnc4n3CCCCC4)CC2=O)cc1OC
InChIInChI=1S/C26H35N5O4/c1-34-21-10-9-18(15-22(21)35-2)11-14-29-17-19(16-24(29)32)26(33)30-13-6-7-20(30)25-28-27-23-8-4-3-5-12-31(23)25/h9-10,15,19-20H,3-8,11-14,16-17H2,1-2H3
InChIKeyIJSWBKHRCNPLJF-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.78
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 55618753) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
PubChem CID55618753
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(C(=O)N3CCCC3c3nnc4n3CCCCC4)CC2=O)cc1OC
InChIInChI=1S/C26H35N5O4/c1-34-21-10-9-18(15-22(21)35-2)11-14-29-17-19(16-24(29)32)26(33)30-13-6-7-20(30)25-28-27-23-8-4-3-5-12-31(23)25/h9-10,15,19-20H,3-8,11-14,16-17H2,1-2H3
InChIKeyIJSWBKHRCNPLJF-UHFFFAOYSA-N
XLogP2.78
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 129354842
4-(3-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119380855
4-(4-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119376087
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxypyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 108754221
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 93018556
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 108762043
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 47004546
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 55533588
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (CID 55618753) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one is COc1ccc(CCN2CC(C(=O)N3CCCC3c3nnc4n3CCCCC4)CC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is IJSWBKHRCNPLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-34-21-10-9-18(15-22(21)35-2)11-14-29-17-19(16-24(29)32)26(33)30-13-6-7-20(30)25-28-27-23-8-4-3-5-12-31(23)25/h9-10,15,19-20H,3-8,11-14,16-17H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 481.60 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 55618753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).