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

C21H28N4O3 — CID 51938488

IUPAC2-(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
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C21H28N4O3/c1-27-17-10-9-15(13-18(17)28-2)14-20(26)24-12-6-7-16(24)21-23-22-19-8-4-3-5-11-25(19)21/h9-10,13,16H,3-8,11-12,14H2,1-2H3/t16-/m1/s1
InChIKeyDTWIYWPDADAAFA-MRXNPFEDSA-N
MW384.48 g/mol
LogP2.93
Rot. Bonds5

About 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

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 (PubChem CID 51938488) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID51938488
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-(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
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C21H28N4O3/c1-27-17-10-9-15(13-18(17)28-2)14-20(26)24-12-6-7-16(24)21-23-22-19-8-4-3-5-11-25(19)21/h9-10,13,16H,3-8,11-12,14H2,1-2H3/t16-/m1/s1
InChIKeyDTWIYWPDADAAFA-MRXNPFEDSA-N
XLogP2.93
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-[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
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 55618338
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
2-(3,4-dimethoxyphenyl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 20895626
N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
CID 94098662
2-[(3-methylphenyl)methylsulfanyl]-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 55618537
2-(3,4-dimethoxyphenyl)-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 22586753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)cc1OC.
What is the InChIKey of 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?
The InChIKey is DTWIYWPDADAAFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-27-17-10-9-15(13-18(17)28-2)14-20(26)24-12-6-7-16(24)21-23-22-19-8-4-3-5-11-25(19)21/h9-10,13,16H,3-8,11-12,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 384.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51938488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).