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]-N-(2-pyridin-2-ylethyl)acetamide

C35H39N5O4 — CID 44602108

IUPAC2-[(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]-N-(2-pyridin-2-ylethyl)acetamide
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1
InChIInChI=1S/C35H39N5O4/c1-35-28(34(43)39-16-5-2-6-17-39)20-24(22-31(41)37-15-12-25-8-3-4-14-36-25)33(42)40(35)18-13-27-26-11-10-23(30-9-7-19-44-30)21-29(26)38-32(27)35/h3-4,7-11,14,19,21,24,28,38H,2,5-6,12-13,15-18,20,22H2,1H3,(H,37,41)/t24-,28-,35+/m1/s1
InChIKeyIJRDNLQWQRRTMV-WHMROJOYSA-N
MW593.73 g/mol
LogP4.82
Rot. Bonds7

About 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]-N-(2-pyridin-2-ylethyl)acetamide

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]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 44602108) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is 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]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(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]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID44602108
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC Name2-[(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]-N-(2-pyridin-2-ylethyl)acetamide
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1
InChIInChI=1S/C35H39N5O4/c1-35-28(34(43)39-16-5-2-6-17-39)20-24(22-31(41)37-15-12-25-8-3-4-14-36-25)33(42)40(35)18-13-27-26-11-10-23(30-9-7-19-44-30)21-29(26)38-32(27)35/h3-4,7-11,14,19,21,24,28,38H,2,5-6,12-13,15-18,20,22H2,1H3,(H,37,41)/t24-,28-,35+/m1/s1
InChIKeyIJRDNLQWQRRTMV-WHMROJOYSA-N
XLogP4.82
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]-N-(2-pyridin-2-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 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]-N-(2-pyridin-2-ylethyl)acetamide (CID 44602108) is 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]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 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]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 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]-N-(2-pyridin-2-ylethyl)acetamide is C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1.
What is the InChIKey of 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]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is IJRDNLQWQRRTMV-WHMROJOYSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-35-28(34(43)39-16-5-2-6-17-39)20-24(22-31(41)37-15-12-25-8-3-4-14-36-25)33(42)40(35)18-13-27-26-11-10-23(30-9-7-19-44-30)21-29(26)38-32(27)35/h3-4,7-11,14,19,21,24,28,38H,2,5-6,12-13,15-18,20,22H2,1H3,(H,37,41)/t24-,28-,35+/m1/s1.
What are the key properties of 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]-N-(2-pyridin-2-ylethyl)acetamide?
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]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 593.73 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 44602108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).