2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C39H50N4O7 — CID 44601795

IUPAC2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIInChI=1S/C39H50N4O7/c1-47-28-9-10-32-30(23-28)29-13-15-43-37(45)27(22-35(44)40-24-26-8-11-33(48-2)34(20-26)49-3)21-31(38(46)42-16-18-50-19-17-42)39(43,36(29)41-32)14-12-25-6-4-5-7-25/h8-11,20,23,25,27,31,41H,4-7,12-19,21-22,24H2,1-3H3,(H,40,44)/t27?,31-,39+/m1/s1
InChIKeyBHOUJFFNOKAHEL-GIJBRGTKSA-N
MW686.85 g/mol
LogP4.95
Rot. Bonds11

About 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 44601795) has the molecular formula C39H50N4O7 and a molecular weight of 686.85 g/mol. Its IUPAC name is 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID44601795
Molecular FormulaC39H50N4O7
Molecular Weight686.85 g/mol
Exact Mass686.37
IUPAC Name2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIInChI=1S/C39H50N4O7/c1-47-28-9-10-32-30(23-28)29-13-15-43-37(45)27(22-35(44)40-24-26-8-11-33(48-2)34(20-26)49-3)21-31(38(46)42-16-18-50-19-17-42)39(43,36(29)41-32)14-12-25-6-4-5-7-25/h8-11,20,23,25,27,31,41H,4-7,12-19,21-22,24H2,1-3H3,(H,40,44)/t27?,31-,39+/m1/s1
InChIKeyBHOUJFFNOKAHEL-GIJBRGTKSA-N
XLogP4.95
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.85
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 44601795) is 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1.
What is the InChIKey of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is BHOUJFFNOKAHEL-GIJBRGTKSA-N. The full InChI is InChI=1S/C39H50N4O7/c1-47-28-9-10-32-30(23-28)29-13-15-43-37(45)27(22-35(44)40-24-26-8-11-33(48-2)34(20-26)49-3)21-31(38(46)42-16-18-50-19-17-42)39(43,36(29)41-32)14-12-25-6-4-5-7-25/h8-11,20,23,25,27,31,41H,4-7,12-19,21-22,24H2,1-3H3,(H,40,44)/t27?,31-,39+/m1/s1.
What are the key properties of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 686.85 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 44601795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).