methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate

C19H29N5O3 — CID 100909596

IUPACmethyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCN(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)C2)nn1
InChIInChI=1S/C19H29N5O3/c1-27-19(26)16-12-24(21-20-16)15-8-10-22(11-15)13-18(25)23-9-4-6-14-5-2-3-7-17(14)23/h12,14-15,17H,2-11,13H2,1H3/t14-,15+,17+/m0/s1
InChIKeyROBGBFOHBLHABH-ZMSDIMECSA-N
MW375.47 g/mol
LogP1.49
Rot. Bonds4

About methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 100909596) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID100909596
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Namemethyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCN(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)C2)nn1
InChIInChI=1S/C19H29N5O3/c1-27-19(26)16-12-24(21-20-16)15-8-10-22(11-15)13-18(25)23-9-4-6-14-5-2-3-7-17(14)23/h12,14-15,17H,2-11,13H2,1H3/t14-,15+,17+/m0/s1
InChIKeyROBGBFOHBLHABH-ZMSDIMECSA-N
XLogP1.49
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 100909596) is methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2CCN(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)C2)nn1.
What is the InChIKey of methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is ROBGBFOHBLHABH-ZMSDIMECSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-27-19(26)16-12-24(21-20-16)15-8-10-22(11-15)13-18(25)23-9-4-6-14-5-2-3-7-17(14)23/h12,14-15,17H,2-11,13H2,1H3/t14-,15+,17+/m0/s1.
What are the key properties of methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 100909596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).