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

C39H48N4O4 — CID 44602101

IUPACN-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCCCC1
InChIInChI=1S/C39H48N4O4/c1-38-31(37(46)42-10-3-2-4-11-42)17-28(19-34(44)40-23-39-20-24-14-25(21-39)16-26(15-24)22-39)36(45)43(38)12-9-30-29-8-7-27(33-6-5-13-47-33)18-32(29)41-35(30)38/h5-8,13,18,24-26,28,31,41H,2-4,9-12,14-17,19-23H2,1H3,(H,40,44)/t24?,25?,26?,28-,31-,38+,39?/m1/s1
InChIKeyFBUVGHSZCSWHDB-XZTRFPAZSA-N
MW636.84 g/mol
LogP6.40
Rot. Bonds6

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

N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide (PubChem CID 44602101) has the molecular formula C39H48N4O4 and a molecular weight of 636.84 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
PubChem CID44602101
Molecular FormulaC39H48N4O4
Molecular Weight636.84 g/mol
Exact Mass636.37
IUPAC NameN-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCCCC1
InChIInChI=1S/C39H48N4O4/c1-38-31(37(46)42-10-3-2-4-11-42)17-28(19-34(44)40-23-39-20-24-14-25(21-39)16-26(15-24)22-39)36(45)43(38)12-9-30-29-8-7-27(33-6-5-13-47-33)18-32(29)41-35(30)38/h5-8,13,18,24-26,28,31,41H,2-4,9-12,14-17,19-23H2,1H3,(H,40,44)/t24?,25?,26?,28-,31-,38+,39?/m1/s1
InChIKeyFBUVGHSZCSWHDB-XZTRFPAZSA-N
XLogP6.40
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-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)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-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)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide (CID 44602101) is N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-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)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-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)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide is C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCCCC1.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide?
The InChIKey is FBUVGHSZCSWHDB-XZTRFPAZSA-N. The full InChI is InChI=1S/C39H48N4O4/c1-38-31(37(46)42-10-3-2-4-11-42)17-28(19-34(44)40-23-39-20-24-14-25(21-39)16-26(15-24)22-39)36(45)43(38)12-9-30-29-8-7-27(33-6-5-13-47-33)18-32(29)41-35(30)38/h5-8,13,18,24-26,28,31,41H,2-4,9-12,14-17,19-23H2,1H3,(H,40,44)/t24?,25?,26?,28-,31-,38+,39?/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide?
N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide has a molecular weight of 636.84 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide is sourced from PubChem (CID 44602101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).