methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H28N2O3 — CID 11931410

IUPACmethyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C
InChIInChI=1S/C19H28N2O3/c1-12-17(19(23)24-3)13(2)20-18(12)16(22)11-21-10-6-8-14-7-4-5-9-15(14)21/h14-15,20H,4-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyWOPARBWIRNWLBT-GJZGRUSLSA-N
MW332.44 g/mol
LogP3.26
Rot. Bonds4

About methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 11931410) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID11931410
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C
InChIInChI=1S/C19H28N2O3/c1-12-17(19(23)24-3)13(2)20-18(12)16(22)11-21-10-6-8-14-7-4-5-9-15(14)21/h14-15,20H,4-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyWOPARBWIRNWLBT-GJZGRUSLSA-N
XLogP3.26
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[2-(2-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 46800966
methyl 2,4-dimethyl-5-[2-(2-phenylpyrrolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 18137779
methyl 2,4-dimethyl-5-[2-[(2S)-2-phenylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 41456256
methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 9446221
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 5-[2-[(2R)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 33370117
methyl 5-[2-[cyclohexyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17424270
methyl 5-[2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 124740670
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 2,4-dimethyl-5-(2-methylpiperidine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 18106364
propan-2-yl 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9489487
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8853924

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 11931410) is methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C.
What is the InChIKey of methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WOPARBWIRNWLBT-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-17(19(23)24-3)13(2)20-18(12)16(22)11-21-10-6-8-14-7-4-5-9-15(14)21/h14-15,20H,4-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11931410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).