2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide

C28H37ClN4O4 — CID 44601637

IUPAC2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C28H37ClN4O4/c1-28-22(27(36)32-11-4-3-5-12-32)15-18(16-24(34)30-10-6-14-37-2)26(35)33(28)13-9-20-21-17-19(29)7-8-23(21)31-25(20)28/h7-8,17-18,22,31H,3-6,9-16H2,1-2H3,(H,30,34)/t18-,22-,28+/m1/s1
InChIKeyBVELQJDIGMDEGI-RENKFEOJSA-N
MW529.08 g/mol
LogP3.61
Rot. Bonds7

About 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide

2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 44601637) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
PubChem CID44601637
Molecular FormulaC28H37ClN4O4
Molecular Weight529.08 g/mol
Exact Mass528.25
IUPAC Name2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C28H37ClN4O4/c1-28-22(27(36)32-11-4-3-5-12-32)15-18(16-24(34)30-10-6-14-37-2)26(35)33(28)13-9-20-21-17-19(29)7-8-23(21)31-25(20)28/h7-8,17-18,22,31H,3-6,9-16H2,1-2H3,(H,30,34)/t18-,22-,28+/m1/s1
InChIKeyBVELQJDIGMDEGI-RENKFEOJSA-N
XLogP3.61
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.08
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide with MolForge

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Related Compounds

(+)-Isomalbrancheamide B
CID 44562633
Vincantril
CID 68854
2-[(1S,12bS)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 44263603
2-[(1S,12bS)-12b-methyl-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 44263611
2-[(1S,12bS)-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 44263618
(1S,12bS)-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44263627
(1S,12bS)-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44263633
2-[(1S,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-tert-butylacetamide
CID 44263652
N-(1-adamantylmethyl)-2-[(1S,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
CID 44263654
2-[(1S,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 44263658
2-[(1S,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 44263667
2-[(1S,12bS)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 44263686

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide (CID 44601637) is 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O.
What is the InChIKey of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is BVELQJDIGMDEGI-RENKFEOJSA-N. The full InChI is InChI=1S/C28H37ClN4O4/c1-28-22(27(36)32-11-4-3-5-12-32)15-18(16-24(34)30-10-6-14-37-2)26(35)33(28)13-9-20-21-17-19(29)7-8-23(21)31-25(20)28/h7-8,17-18,22,31H,3-6,9-16H2,1-2H3,(H,30,34)/t18-,22-,28+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide?
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 529.08 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 44601637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).