3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide

C35H50N6O5 — CID 44601897

About 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide

3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide (PubChem CID 44601897) has the molecular formula C35H50N6O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
• PubChem CID: 44601897
• Molecular Formula: C35H50N6O5
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.38
• IUPAC Name: 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
• SMILES: CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3
• InChI: InChI=1S/C35H50N6O5/c1-35-28(34(45)40-13-5-4-6-14-40)22-25(23-30(42)36-12-16-39-17-19-46-20-18-39)33(44)41(35)15-11-27-26-9-7-24(8-10-31(43)38(2)3)21-29(26)37-32(27)35/h7,9,21,25,28,37H,4-6,8,10-20,22-23H2,1-3H3,(H,36,42)/t25-,28-,35+/m1/s1
• InChIKey: WWAOXARXKIXJLH-ZDMRONSHSA-N
• XLogP: 2.28
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?

The IUPAC name of 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide (CID 44601897) is 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3.

What is the InChIKey of 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?

The InChIKey is WWAOXARXKIXJLH-ZDMRONSHSA-N. The full InChI is InChI=1S/C35H50N6O5/c1-35-28(34(45)40-13-5-4-6-14-40)22-25(23-30(42)36-12-16-39-17-19-46-20-18-39)33(44)41(35)15-11-27-26-9-7-24(8-10-31(43)38(2)3)21-29(26)37-32(27)35/h7,9,21,25,28,37H,4-6,8,10-20,22-23H2,1-3H3,(H,36,42)/t25-,28-,35+/m1/s1.

What are the key properties of 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide?

3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide has a molecular weight of 634.82 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 44601897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).