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

C20H30N2O3 — CID 9489487

IUPACpropan-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
SMILESCc1[nH]c(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H30N2O3/c1-12(2)25-20(24)17-13(3)18(21-14(17)4)19(23)22-11-7-9-15-8-5-6-10-16(15)22/h12,15-16,21H,5-11H2,1-4H3/t15-,16-/m0/s1
InChIKeyRONLGNMXEJOYCZ-HOTGVXAUSA-N
MW346.47 g/mol
LogP3.99
Rot. Bonds3

About 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

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 (PubChem CID 9489487) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID9489487
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Namepropan-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
SMILESCc1[nH]c(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H30N2O3/c1-12(2)25-20(24)17-13(3)18(21-14(17)4)19(23)22-11-7-9-15-8-5-6-10-16(15)22/h12,15-16,21H,5-11H2,1-4H3/t15-,16-/m0/s1
InChIKeyRONLGNMXEJOYCZ-HOTGVXAUSA-N
XLogP3.99
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 5-[(2S)-2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 95270006
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
propan-2-yl 5-(4-cyclopentylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 134020604
propan-2-yl 5-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9488255
propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065640
4-O-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576129
methyl 2,4-dimethyl-5-(2-methylpiperidine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 18106364
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579335
2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55401252
2-O-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8509037
propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94134250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(C)c1C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is RONLGNMXEJOYCZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-12(2)25-20(24)17-13(3)18(21-14(17)4)19(23)22-11-7-9-15-8-5-6-10-16(15)22/h12,15-16,21H,5-11H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 346.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9489487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).