(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

C38H48N4O4 — CID 44602077

IUPAC(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C
InChIInChI=1S/C38H48N4O4/c1-4-41(5-2)36(45)30-16-27(18-33(43)39-22-38-19-23-13-24(20-38)15-25(14-23)21-38)35(44)42-11-10-29-28-9-8-26(32-7-6-12-46-32)17-31(28)40-34(29)37(30,42)3/h6-9,12,17,23-25,27,30,40H,4-5,10-11,13-16,18-22H2,1-3H3,(H,39,43)/t23?,24?,25?,27-,30-,37+,38?/m1/s1
InChIKeyOUUMGDIPZNABPJ-SZOWAOAISA-N
MW624.83 g/mol
LogP6.26
Rot. Bonds8

About (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44602077) has the molecular formula C38H48N4O4 and a molecular weight of 624.83 g/mol. Its IUPAC name is (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44602077
Molecular FormulaC38H48N4O4
Molecular Weight624.83 g/mol
Exact Mass624.37
IUPAC Name(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C
InChIInChI=1S/C38H48N4O4/c1-4-41(5-2)36(45)30-16-27(18-33(43)39-22-38-19-23-13-24(20-38)15-25(14-23)21-38)35(44)42-11-10-29-28-9-8-26(32-7-6-12-46-32)17-31(28)40-34(29)37(30,42)3/h6-9,12,17,23-25,27,30,40H,4-5,10-11,13-16,18-22H2,1-3H3,(H,39,43)/t23?,24?,25?,27-,30-,37+,38?/m1/s1
InChIKeyOUUMGDIPZNABPJ-SZOWAOAISA-N
XLogP6.26
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The IUPAC name of (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44602077) is (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.
What is the SMILES notation for (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The canonical SMILES for (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C.
What is the InChIKey of (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is OUUMGDIPZNABPJ-SZOWAOAISA-N. The full InChI is InChI=1S/C38H48N4O4/c1-4-41(5-2)36(45)30-16-27(18-33(43)39-22-38-19-23-13-24(20-38)15-25(14-23)21-38)35(44)42-11-10-29-28-9-8-26(32-7-6-12-46-32)17-31(28)40-34(29)37(30,42)3/h6-9,12,17,23-25,27,30,40H,4-5,10-11,13-16,18-22H2,1-3H3,(H,39,43)/t23?,24?,25?,27-,30-,37+,38?/m1/s1.
What are the key properties of (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 624.83 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44602077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).