methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C33H42N6O3 — CID 45220969

IUPACmethyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)N(Cc3cccc(-c4ccccc4C)c3)C2)nn1
InChIInChI=1S/C33H42N6O3/c1-23-9-3-4-13-28(23)25-11-7-10-24(17-25)20-38-21-27(39-22-29(35-36-39)33(41)42-2)18-31(38)32(40)34-19-26-12-8-16-37-15-6-5-14-30(26)37/h3-4,7,9-11,13,17,22,26-27,30-31H,5-6,8,12,14-16,18-21H2,1-2H3,(H,34,40)/t26-,27-,30+,31-/m0/s1
InChIKeyGAXSRYPKXJSOJM-FOHQDORMSA-N
MW570.74 g/mol
LogP4.24
Rot. Bonds8

About methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 45220969) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID45220969
Molecular FormulaC33H42N6O3
Molecular Weight570.74 g/mol
Exact Mass570.33
IUPAC Namemethyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)N(Cc3cccc(-c4ccccc4C)c3)C2)nn1
InChIInChI=1S/C33H42N6O3/c1-23-9-3-4-13-28(23)25-11-7-10-24(17-25)20-38-21-27(39-22-29(35-36-39)33(41)42-2)18-31(38)32(40)34-19-26-12-8-16-37-15-6-5-14-30(26)37/h3-4,7,9-11,13,17,22,26-27,30-31H,5-6,8,12,14-16,18-21H2,1-2H3,(H,34,40)/t26-,27-,30+,31-/m0/s1
InChIKeyGAXSRYPKXJSOJM-FOHQDORMSA-N
XLogP4.24
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45179364
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 118754237
(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42376870
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42164186
methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56855533
methyl 1-[(3R,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853618
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853041

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 45220969) is methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)N(Cc3cccc(-c4ccccc4C)c3)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is GAXSRYPKXJSOJM-FOHQDORMSA-N. The full InChI is InChI=1S/C33H42N6O3/c1-23-9-3-4-13-28(23)25-11-7-10-24(17-25)20-38-21-27(39-22-29(35-36-39)33(41)42-2)18-31(38)32(40)34-19-26-12-8-16-37-15-6-5-14-30(26)37/h3-4,7,9-11,13,17,22,26-27,30-31H,5-6,8,12,14-16,18-21H2,1-2H3,(H,34,40)/t26-,27-,30+,31-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 570.74 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 45220969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).