2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

C35H43ClN6O6 — CID 44601707

IUPAC2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C35H43ClN6O6/c1-2-35-27(33(45)40-11-13-41(14-12-40)34(46)29-4-3-17-48-29)20-23(21-30(43)37-8-10-39-15-18-47-19-16-39)32(44)42(35)9-7-25-26-22-24(36)5-6-28(26)38-31(25)35/h3-6,17,22-23,27,38H,2,7-16,18-21H2,1H3,(H,37,43)/t23-,27-,35+/m1/s1
InChIKeyFZRLQWLDUQAPTL-JOMWIRRTSA-N
MW679.22 g/mol
LogP2.86
Rot. Bonds8

About 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 44601707) has the molecular formula C35H43ClN6O6 and a molecular weight of 679.22 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID44601707
Molecular FormulaC35H43ClN6O6
Molecular Weight679.22 g/mol
Exact Mass678.29
IUPAC Name2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C35H43ClN6O6/c1-2-35-27(33(45)40-11-13-41(14-12-40)34(46)29-4-3-17-48-29)20-23(21-30(43)37-8-10-39-15-18-47-19-16-39)32(44)42(35)9-7-25-26-22-24(36)5-6-28(26)38-31(25)35/h3-6,17,22-23,27,38H,2,7-16,18-21H2,1H3,(H,37,43)/t23-,27-,35+/m1/s1
InChIKeyFZRLQWLDUQAPTL-JOMWIRRTSA-N
XLogP2.86
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.22
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 44601707) is 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is FZRLQWLDUQAPTL-JOMWIRRTSA-N. The full InChI is InChI=1S/C35H43ClN6O6/c1-2-35-27(33(45)40-11-13-41(14-12-40)34(46)29-4-3-17-48-29)20-23(21-30(43)37-8-10-39-15-18-47-19-16-39)32(44)42(35)9-7-25-26-22-24(36)5-6-28(26)38-31(25)35/h3-6,17,22-23,27,38H,2,7-16,18-21H2,1H3,(H,37,43)/t23-,27-,35+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 679.22 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 44601707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).