2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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

C40H47N5O5 — CID 44602132

IUPAC2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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
SMILESO=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCc1ccccn1
InChIInChI=1S/C40H47N5O5/c46-36(42-17-13-30-8-3-4-16-41-30)26-29-24-33(39(48)44-19-22-49-23-20-44)40(15-12-27-6-1-2-7-27)37-32(14-18-45(40)38(29)47)31-11-10-28(25-34(31)43-37)35-9-5-21-50-35/h3-5,8-11,16,21,25,27,29,33,43H,1-2,6-7,12-15,17-20,22-24,26H2,(H,42,46)/t29-,33-,40+/m1/s1
InChIKeyJCTRYPXONXQKTL-LTRPCDOLSA-N
MW677.85 g/mol
LogP5.62
Rot. Bonds10

About 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 44602132) has the molecular formula C40H47N5O5 and a molecular weight of 677.85 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 CID44602132
Molecular FormulaC40H47N5O5
Molecular Weight677.85 g/mol
Exact Mass677.36
IUPAC Name2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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
SMILESO=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCc1ccccn1
InChIInChI=1S/C40H47N5O5/c46-36(42-17-13-30-8-3-4-16-41-30)26-29-24-33(39(48)44-19-22-49-23-20-44)40(15-12-27-6-1-2-7-27)37-32(14-18-45(40)38(29)47)31-11-10-28(25-34(31)43-37)35-9-5-21-50-35/h3-5,8-11,16,21,25,27,29,33,43H,1-2,6-7,12-15,17-20,22-24,26H2,(H,42,46)/t29-,33-,40+/m1/s1
InChIKeyJCTRYPXONXQKTL-LTRPCDOLSA-N
XLogP5.62
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 44602132) is 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCc1ccccn1.
What is the InChIKey of 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 JCTRYPXONXQKTL-LTRPCDOLSA-N. The full InChI is InChI=1S/C40H47N5O5/c46-36(42-17-13-30-8-3-4-16-41-30)26-29-24-33(39(48)44-19-22-49-23-20-44)40(15-12-27-6-1-2-7-27)37-32(14-18-45(40)38(29)47)31-11-10-28(25-34(31)43-37)35-9-5-21-50-35/h3-5,8-11,16,21,25,27,29,33,43H,1-2,6-7,12-15,17-20,22-24,26H2,(H,42,46)/t29-,33-,40+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 677.85 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 44602132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).