methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

C27H28N6O3 — CID 42164186

IUPACmethyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc4ccccc4n3)N(Cc3ccc(C)cc3)C2)nn1
InChIInChI=1S/C27H28N6O3/c1-18-7-9-19(10-8-18)15-32-16-22(33-17-24(30-31-33)27(35)36-2)13-25(32)26(34)28-14-21-12-11-20-5-3-4-6-23(20)29-21/h3-12,17,22,25H,13-16H2,1-2H3,(H,28,34)/t22-,25+/m1/s1
InChIKeySSIVWMMUSHQGMR-RDGATRHJSA-N
MW484.56 g/mol
LogP3.05
Rot. Bonds7

About methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 42164186) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID42164186
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Namemethyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc4ccccc4n3)N(Cc3ccc(C)cc3)C2)nn1
InChIInChI=1S/C27H28N6O3/c1-18-7-9-19(10-8-18)15-32-16-22(33-17-24(30-31-33)27(35)36-2)13-25(32)26(34)28-14-21-12-11-20-5-3-4-6-23(20)29-21/h3-12,17,22,25H,13-16H2,1-2H3,(H,28,34)/t22-,25+/m1/s1
InChIKeySSIVWMMUSHQGMR-RDGATRHJSA-N
XLogP3.05
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940155
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45183877
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42429562
methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42500577
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42162470
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-[(3S,5S)-1-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 118754237
methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26354940
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 42164186) is methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc4ccccc4n3)N(Cc3ccc(C)cc3)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is SSIVWMMUSHQGMR-RDGATRHJSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-18-7-9-19(10-8-18)15-32-16-22(33-17-24(30-31-33)27(35)36-2)13-25(32)26(34)28-14-21-12-11-20-5-3-4-6-23(20)29-21/h3-12,17,22,25H,13-16H2,1-2H3,(H,28,34)/t22-,25+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 42164186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).