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

C39H55N5O4 — CID 44601869

IUPAC(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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(CCC(=O)N(C)C)ccc34)[C@]12C
InChIInChI=1S/C39H55N5O4/c1-6-43(7-2)37(48)31-18-28(19-33(45)40-23-39-20-25-14-26(21-39)16-27(15-25)22-39)36(47)44-13-12-30-29-10-8-24(9-11-34(46)42(4)5)17-32(29)41-35(30)38(31,44)3/h8,10,17,25-28,31,41H,6-7,9,11-16,18-23H2,1-5H3,(H,40,45)/t25?,26?,27?,28-,31-,38+,39?/m1/s1
InChIKeyVEQYZNFXHQHDLJ-RWQJXBTPSA-N
MW657.90 g/mol
LogP5.02
Rot. Bonds10

About (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44601869) has the molecular formula C39H55N5O4 and a molecular weight of 657.90 g/mol. Its IUPAC name is (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44601869
Molecular FormulaC39H55N5O4
Molecular Weight657.90 g/mol
Exact Mass657.43
IUPAC Name(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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(CCC(=O)N(C)C)ccc34)[C@]12C
InChIInChI=1S/C39H55N5O4/c1-6-43(7-2)37(48)31-18-28(19-33(45)40-23-39-20-25-14-26(21-39)16-27(15-25)22-39)36(47)44-13-12-30-29-10-8-24(9-11-34(46)42(4)5)17-32(29)41-35(30)38(31,44)3/h8,10,17,25-28,31,41H,6-7,9,11-16,18-23H2,1-5H3,(H,40,45)/t25?,26?,27?,28-,31-,38+,39?/m1/s1
InChIKeyVEQYZNFXHQHDLJ-RWQJXBTPSA-N
XLogP5.02
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.90
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44601869) is (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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(CCC(=O)N(C)C)ccc34)[C@]12C.
What is the InChIKey of (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is VEQYZNFXHQHDLJ-RWQJXBTPSA-N. The full InChI is InChI=1S/C39H55N5O4/c1-6-43(7-2)37(48)31-18-28(19-33(45)40-23-39-20-25-14-26(21-39)16-27(15-25)22-39)36(47)44-13-12-30-29-10-8-24(9-11-34(46)42(4)5)17-32(29)41-35(30)38(31,44)3/h8,10,17,25-28,31,41H,6-7,9,11-16,18-23H2,1-5H3,(H,40,45)/t25?,26?,27?,28-,31-,38+,39?/m1/s1.
What are the key properties of (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-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]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 657.90 g/mol, XLogP of 5.02, 10 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-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44601869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).