methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C24H33N5O4 — CID 56853669

IUPACmethyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCCOc1ccccc1CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C24H33N5O4/c1-3-33-22-11-7-6-10-18(22)15-28-16-19(29-17-20(25-26-29)24(31)32-2)14-21(28)23(30)27-12-8-4-5-9-13-27/h6-7,10-11,17,19,21H,3-5,8-9,12-16H2,1-2H3/t19-,21+/m1/s1
InChIKeyUWOBJPVOXNKNKW-CTNGQTDRSA-N
MW455.56 g/mol
LogP2.68
Rot. Bonds7

About methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 56853669) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID56853669
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Namemethyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCCOc1ccccc1CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C24H33N5O4/c1-3-33-22-11-7-6-10-18(22)15-28-16-19(29-17-20(25-26-29)24(31)32-2)14-21(28)23(30)27-12-8-4-5-9-13-27/h6-7,10-11,17,19,21H,3-5,8-9,12-16H2,1-2H3/t19-,21+/m1/s1
InChIKeyUWOBJPVOXNKNKW-CTNGQTDRSA-N
XLogP2.68
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate 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

methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate
CID 26275355
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42501588
methyl 1-[(3R,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42168445
1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 45199833
[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45240301
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56855533
methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42162470
methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate
CID 124874715

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 56853669) is methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is CCOc1ccccc1CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCCCCC1.
What is the InChIKey of methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is UWOBJPVOXNKNKW-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-3-33-22-11-7-6-10-18(22)15-28-16-19(29-17-20(25-26-29)24(31)32-2)14-21(28)23(30)27-12-8-4-5-9-13-27/h6-7,10-11,17,19,21H,3-5,8-9,12-16H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 56853669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).