methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C24H33N5O4 — CID 56852405

IUPACmethyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)N(Cc3ccc(OC)cc3)C2)nn1
InChIInChI=1S/C24H33N5O4/c1-32-20-11-9-17(10-12-20)14-28-15-19(29-16-21(26-27-29)24(31)33-2)13-22(28)23(30)25-18-7-5-3-4-6-8-18/h9-12,16,18-19,22H,3-8,13-15H2,1-2H3,(H,25,30)/t19-,22-/m0/s1
InChIKeyLSKAGURWDZZFRQ-UGKGYDQZSA-N
MW455.56 g/mol
LogP2.73
Rot. Bonds7

About methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 56852405) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID56852405
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Namemethyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)N(Cc3ccc(OC)cc3)C2)nn1
InChIInChI=1S/C24H33N5O4/c1-32-20-11-9-17(10-12-20)14-28-15-19(29-16-21(26-27-29)24(31)33-2)13-22(28)23(30)25-18-7-5-3-4-6-8-18/h9-12,16,18-19,22H,3-8,13-15H2,1-2H3,(H,25,30)/t19-,22-/m0/s1
InChIKeyLSKAGURWDZZFRQ-UGKGYDQZSA-N
XLogP2.73
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853041
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-[[(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)-5-(benzhydrylcarbamoyl)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45183877
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
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-[(3S,5S)-1-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 118754237
methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-propylpyrrolidin-3-yl]triazole-4-carboxylate
CID 26275355
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42162470
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853669
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 56852405) is methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)N(Cc3ccc(OC)cc3)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is LSKAGURWDZZFRQ-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-32-20-11-9-17(10-12-20)14-28-15-19(29-16-21(26-27-29)24(31)33-2)13-22(28)23(30)25-18-7-5-3-4-6-8-18/h9-12,16,18-19,22H,3-8,13-15H2,1-2H3,(H,25,30)/t19-,22-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 2.73, 7 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-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 56852405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).