2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide

C37H48N6O5 — CID 44602150

IUPAC2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C37H48N6O5/c1-4-37-29(36(47)42-18-16-41(17-19-42)34(45)24-8-9-24)21-26(23-32(44)38-13-6-14-40(2)3)35(46)43(37)15-12-28-27-11-10-25(31-7-5-20-48-31)22-30(27)39-33(28)37/h5,7,10-11,20,22,24,26,29,39H,4,6,8-9,12-19,21,23H2,1-3H3,(H,38,44)/t26-,29-,37+/m1/s1
InChIKeyZSQIVBGOBSWGKD-OOZVGHKWSA-N
MW656.83 g/mol
LogP3.59
Rot. Bonds10

About 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 44602150) has the molecular formula C37H48N6O5 and a molecular weight of 656.83 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID44602150
Molecular FormulaC37H48N6O5
Molecular Weight656.83 g/mol
Exact Mass656.37
IUPAC Name2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C37H48N6O5/c1-4-37-29(36(47)42-18-16-41(17-19-42)34(45)24-8-9-24)21-26(23-32(44)38-13-6-14-40(2)3)35(46)43(37)15-12-28-27-11-10-25(31-7-5-20-48-31)22-30(27)39-33(28)37/h5,7,10-11,20,22,24,26,29,39H,4,6,8-9,12-19,21,23H2,1-3H3,(H,38,44)/t26-,29-,37+/m1/s1
InChIKeyZSQIVBGOBSWGKD-OOZVGHKWSA-N
XLogP3.59
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 44602150) is 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide is CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is ZSQIVBGOBSWGKD-OOZVGHKWSA-N. The full InChI is InChI=1S/C37H48N6O5/c1-4-37-29(36(47)42-18-16-41(17-19-42)34(45)24-8-9-24)21-26(23-32(44)38-13-6-14-40(2)3)35(46)43(37)15-12-28-27-11-10-25(31-7-5-20-48-31)22-30(27)39-33(28)37/h5,7,10-11,20,22,24,26,29,39H,4,6,8-9,12-19,21,23H2,1-3H3,(H,38,44)/t26-,29-,37+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 656.83 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 44602150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).