2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

C35H48N6O6 — CID 44601820

About 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 44601820) has the molecular formula C35H48N6O6 and a molecular weight of 648.81 g/mol. Its IUPAC name is 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 44601820
• Molecular Formula: C35H48N6O6
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.36
• IUPAC Name: 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C35H48N6O6/c1-3-35-28(34(45)40-14-12-39(13-15-40)32(43)23-4-5-23)20-24(21-30(42)36-9-11-38-16-18-47-19-17-38)33(44)41(35)10-8-26-27-22-25(46-2)6-7-29(27)37-31(26)35/h6-7,22-24,28,37H,3-5,8-21H2,1-2H3,(H,36,42)/t24?,28-,35+/m1/s1
• InChIKey: KJRCHNPUMJNJIW-DMXPJXRXSA-N
• XLogP: 1.72
• TPSA: 127.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 44601820) is 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is KJRCHNPUMJNJIW-DMXPJXRXSA-N. The full InChI is InChI=1S/C35H48N6O6/c1-3-35-28(34(45)40-14-12-39(13-15-40)32(43)23-4-5-23)20-24(21-30(42)36-9-11-38-16-18-47-19-17-38)33(44)41(35)10-8-26-27-22-25(46-2)6-7-29(27)37-31(26)35/h6-7,22-24,28,37H,3-5,8-21H2,1-2H3,(H,36,42)/t24?,28-,35+/m1/s1.

What are the key properties of 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?

2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 648.81 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-9-methoxy-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 44601820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).