N-(1-adamantylmethyl)-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]acetamide

C43H53N5O5 — CID 44602146

IUPACN-(1-adamantylmethyl)-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]acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C43H53N5O5/c1-2-43-34(41(52)47-13-11-46(12-14-47)39(50)29-5-6-29)19-31(21-37(49)44-25-42-22-26-16-27(23-42)18-28(17-26)24-42)40(51)48(43)10-9-33-32-8-7-30(36-4-3-15-53-36)20-35(32)45-38(33)43/h3-4,7-8,15,20,26-29,31,34,45H,2,5-6,9-14,16-19,21-25H2,1H3,(H,44,49)/t26?,27?,28?,31-,34-,42?,43+/m1/s1
InChIKeyXRVSPZBQLCJNML-GBAADTSBSA-N
MW719.93 g/mol
LogP5.86
Rot. Bonds8

About N-(1-adamantylmethyl)-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]acetamide

N-(1-adamantylmethyl)-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]acetamide (PubChem CID 44602146) has the molecular formula C43H53N5O5 and a molecular weight of 719.93 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-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]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-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]acetamide
PubChem CID44602146
Molecular FormulaC43H53N5O5
Molecular Weight719.93 g/mol
Exact Mass719.40
IUPAC NameN-(1-adamantylmethyl)-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]acetamide
SMILESCC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C43H53N5O5/c1-2-43-34(41(52)47-13-11-46(12-14-47)39(50)29-5-6-29)19-31(21-37(49)44-25-42-22-26-16-27(23-42)18-28(17-26)24-42)40(51)48(43)10-9-33-32-8-7-30(36-4-3-15-53-36)20-35(32)45-38(33)43/h3-4,7-8,15,20,26-29,31,34,45H,2,5-6,9-14,16-19,21-25H2,1H3,(H,44,49)/t26?,27?,28?,31-,34-,42?,43+/m1/s1
InChIKeyXRVSPZBQLCJNML-GBAADTSBSA-N
XLogP5.86
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-adamantylmethyl)-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-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]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-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]acetamide (CID 44602146) is N-(1-adamantylmethyl)-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]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-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]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-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]acetamide is CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of N-(1-adamantylmethyl)-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]acetamide?
The InChIKey is XRVSPZBQLCJNML-GBAADTSBSA-N. The full InChI is InChI=1S/C43H53N5O5/c1-2-43-34(41(52)47-13-11-46(12-14-47)39(50)29-5-6-29)19-31(21-37(49)44-25-42-22-26-16-27(23-42)18-28(17-26)24-42)40(51)48(43)10-9-33-32-8-7-30(36-4-3-15-53-36)20-35(32)45-38(33)43/h3-4,7-8,15,20,26-29,31,34,45H,2,5-6,9-14,16-19,21-25H2,1H3,(H,44,49)/t26?,27?,28?,31-,34-,42?,43+/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-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]acetamide?
N-(1-adamantylmethyl)-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]acetamide has a molecular weight of 719.93 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-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]acetamide is sourced from PubChem (CID 44602146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).