5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid

C36H42N4O6 — CID 134340583

IUPAC5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid
SMILESCCOC(C)c1c(C)c(C(=O)NCc2c(C)cc(CCC(OCC)c3c(C)c(C(=O)O)cc4cccn34)[nH]c2=O)cc2cccn12
InChIInChI=1S/C36H42N4O6/c1-7-45-24(6)32-22(4)28(18-26-11-9-15-39(26)32)34(41)37-20-30-21(3)17-25(38-35(30)42)13-14-31(46-8-2)33-23(5)29(36(43)44)19-27-12-10-16-40(27)33/h9-12,15-19,24,31H,7-8,13-14,20H2,1-6H3,(H,37,41)(H,38,42)(H,43,44)
InChIKeyJBJLTLVSJXRWCB-UHFFFAOYSA-N
MW626.75 g/mol
LogP6.24
Rot. Bonds13

About 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid

5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid (PubChem CID 134340583) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid.

Molecular Properties

Compound Name5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid
PubChem CID134340583
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Name5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid
SMILESCCOC(C)c1c(C)c(C(=O)NCc2c(C)cc(CCC(OCC)c3c(C)c(C(=O)O)cc4cccn34)[nH]c2=O)cc2cccn12
InChIInChI=1S/C36H42N4O6/c1-7-45-24(6)32-22(4)28(18-26-11-9-15-39(26)32)34(41)37-20-30-21(3)17-25(38-35(30)42)13-14-31(46-8-2)33-23(5)29(36(43)44)19-27-12-10-16-40(27)33/h9-12,15-19,24,31H,7-8,13-14,20H2,1-6H3,(H,37,41)(H,38,42)(H,43,44)
InChIKeyJBJLTLVSJXRWCB-UHFFFAOYSA-N
XLogP6.24
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid?
The IUPAC name of 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid (CID 134340583) is 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid.
What is the SMILES notation for 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid?
The canonical SMILES for 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid is CCOC(C)c1c(C)c(C(=O)NCc2c(C)cc(CCC(OCC)c3c(C)c(C(=O)O)cc4cccn34)[nH]c2=O)cc2cccn12.
What is the InChIKey of 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid?
The InChIKey is JBJLTLVSJXRWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-7-45-24(6)32-22(4)28(18-26-11-9-15-39(26)32)34(41)37-20-30-21(3)17-25(38-35(30)42)13-14-31(46-8-2)33-23(5)29(36(43)44)19-27-12-10-16-40(27)33/h9-12,15-19,24,31H,7-8,13-14,20H2,1-6H3,(H,37,41)(H,38,42)(H,43,44).
What are the key properties of 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid?
5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid has a molecular weight of 626.75 g/mol, XLogP of 6.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid is sourced from PubChem (CID 134340583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).