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

C44H51N5O6 — CID 44601857

IUPACN-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)c2ccco2)CC1
InChIInChI=1S/C44H51N5O6/c1-2-44-34(41(52)47-11-13-48(14-12-47)42(53)37-6-4-16-55-37)20-31(22-38(50)45-26-43-23-27-17-28(24-43)19-29(18-27)25-43)40(51)49(44)10-9-33-32-8-7-30(36-5-3-15-54-36)21-35(32)46-39(33)44/h3-8,15-16,21,27-29,31,34,46H,2,9-14,17-20,22-26H2,1H3,(H,45,50)/t27?,28?,29?,31-,34-,43?,44+/m1/s1
InChIKeyYVRLTQAAPSJCAR-HSPLTNAWSA-N
MW745.92 g/mol
LogP6.35
Rot. Bonds8

About N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide (PubChem CID 44601857) has the molecular formula C44H51N5O6 and a molecular weight of 745.92 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
PubChem CID44601857
Molecular FormulaC44H51N5O6
Molecular Weight745.92 g/mol
Exact Mass745.38
IUPAC NameN-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)c2ccco2)CC1
InChIInChI=1S/C44H51N5O6/c1-2-44-34(41(52)47-11-13-48(14-12-47)42(53)37-6-4-16-55-37)20-31(22-38(50)45-26-43-23-27-17-28(24-43)19-29(18-27)25-43)40(51)49(44)10-9-33-32-8-7-30(36-5-3-15-54-36)21-35(32)46-39(33)44/h3-8,15-16,21,27-29,31,34,46H,2,9-14,17-20,22-26H2,1H3,(H,45,50)/t27?,28?,29?,31-,34-,43?,44+/m1/s1
InChIKeyYVRLTQAAPSJCAR-HSPLTNAWSA-N
XLogP6.35
TPSA132.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.92
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide (CID 44601857) is N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)c2ccco2)CC1.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide?
The InChIKey is YVRLTQAAPSJCAR-HSPLTNAWSA-N. The full InChI is InChI=1S/C44H51N5O6/c1-2-44-34(41(52)47-11-13-48(14-12-47)42(53)37-6-4-16-55-37)20-31(22-38(50)45-26-43-23-27-17-28(24-43)19-29(18-27)25-43)40(51)49(44)10-9-33-32-8-7-30(36-5-3-15-54-36)21-35(32)46-39(33)44/h3-8,15-16,21,27-29,31,34,46H,2,9-14,17-20,22-26H2,1H3,(H,45,50)/t27?,28?,29?,31-,34-,43?,44+/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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 745.92 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-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 44601857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).