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

C34H37N5O5 — CID 44602120

IUPAC2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-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)N1CCOCC1
InChIInChI=1S/C34H37N5O5/c1-34-27(33(42)38-14-17-43-18-15-38)19-23(21-30(40)36-12-9-24-5-2-3-11-35-24)32(41)39(34)13-10-26-25-8-7-22(29-6-4-16-44-29)20-28(25)37-31(26)34/h2-8,11,16,20,23,27,37H,9-10,12-15,17-19,21H2,1H3,(H,36,40)/t23-,27-,34+/m1/s1
InChIKeyANKAZAWIAPVCKI-GYHLDHQBSA-N
MW595.70 g/mol
LogP3.67
Rot. Bonds7

About 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-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-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 44602120) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-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-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID44602120
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-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)N1CCOCC1
InChIInChI=1S/C34H37N5O5/c1-34-27(33(42)38-14-17-43-18-15-38)19-23(21-30(40)36-12-9-24-5-2-3-11-35-24)32(41)39(34)13-10-26-25-8-7-22(29-6-4-16-44-29)20-28(25)37-31(26)34/h2-8,11,16,20,23,27,37H,9-10,12-15,17-19,21H2,1H3,(H,36,40)/t23-,27-,34+/m1/s1
InChIKeyANKAZAWIAPVCKI-GYHLDHQBSA-N
XLogP3.67
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-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-1-(morpholine-4-carbonyl)-4-oxo-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-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 44602120) is 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-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-1-(morpholine-4-carbonyl)-4-oxo-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-1-(morpholine-4-carbonyl)-4-oxo-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)N1CCOCC1.
What is the InChIKey of 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is ANKAZAWIAPVCKI-GYHLDHQBSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-34-27(33(42)38-14-17-43-18-15-38)19-23(21-30(40)36-12-9-24-5-2-3-11-35-24)32(41)39(34)13-10-26-25-8-7-22(29-6-4-16-44-29)20-28(25)37-31(26)34/h2-8,11,16,20,23,27,37H,9-10,12-15,17-19,21H2,1H3,(H,36,40)/t23-,27-,34+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-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-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 595.70 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 44602120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).