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

C40H52N4O4 — CID 44602089

IUPAC(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C
InChIInChI=1S/C40H52N4O4/c1-23(2)44(24(3)4)38(47)32-16-29(18-35(45)41-22-40-19-25-13-26(20-40)15-27(14-25)21-40)37(46)43-11-10-31-30-9-8-28(34-7-6-12-48-34)17-33(30)42-36(31)39(32,43)5/h6-9,12,17,23-27,29,32,42H,10-11,13-16,18-22H2,1-5H3,(H,41,45)/t25?,26?,27?,29-,32-,39+,40?/m1/s1
InChIKeyFVHQXHOLKNBJHT-BFLDDOETSA-N
MW652.88 g/mol
LogP7.03
Rot. Bonds8

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

(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44602089) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44602089
Molecular FormulaC40H52N4O4
Molecular Weight652.88 g/mol
Exact Mass652.40
IUPAC Name(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C
InChIInChI=1S/C40H52N4O4/c1-23(2)44(24(3)4)38(47)32-16-29(18-35(45)41-22-40-19-25-13-26(20-40)15-27(14-25)21-40)37(46)43-11-10-31-30-9-8-28(34-7-6-12-48-34)17-33(30)42-36(31)39(32,43)5/h6-9,12,17,23-27,29,32,42H,10-11,13-16,18-22H2,1-5H3,(H,41,45)/t25?,26?,27?,29-,32-,39+,40?/m1/s1
InChIKeyFVHQXHOLKNBJHT-BFLDDOETSA-N
XLogP7.03
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44602089) is (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C.
What is the InChIKey of (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is FVHQXHOLKNBJHT-BFLDDOETSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-23(2)44(24(3)4)38(47)32-16-29(18-35(45)41-22-40-19-25-13-26(20-40)15-27(14-25)21-40)37(46)43-11-10-31-30-9-8-28(34-7-6-12-48-34)17-33(30)42-36(31)39(32,43)5/h6-9,12,17,23-27,29,32,42H,10-11,13-16,18-22H2,1-5H3,(H,41,45)/t25?,26?,27?,29-,32-,39+,40?/m1/s1.
What are the key properties of (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 652.88 g/mol, XLogP of 7.03, 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]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44602089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).