methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C27H33N3O4 — CID 25389984

IUPACmethyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOCCN[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2cccc(OC)c2)C1
InChIInChI=1S/C27H33N3O4/c1-32-12-11-28-18-14-23(17-7-6-8-19(13-17)33-2)30-24(15-18)26-21(16-25(30)27(31)34-3)20-9-4-5-10-22(20)29-26/h4-10,13,18,23-25,28-29H,11-12,14-16H2,1-3H3/t18-,23-,24+,25-/m0/s1
InChIKeyBKDIFBOIZNFBKT-TZAMREQXSA-N
MW463.58 g/mol
LogP3.76
Rot. Bonds7

About methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 25389984) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID25389984
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Namemethyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOCCN[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2cccc(OC)c2)C1
InChIInChI=1S/C27H33N3O4/c1-32-12-11-28-18-14-23(17-7-6-8-19(13-17)33-2)30-24(15-18)26-21(16-25(30)27(31)34-3)20-9-4-5-10-22(20)29-26/h4-10,13,18,23-25,28-29H,11-12,14-16H2,1-3H3/t18-,23-,24+,25-/m0/s1
InChIKeyBKDIFBOIZNFBKT-TZAMREQXSA-N
XLogP3.76
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389654
methyl (2R,4S,6S,12bR)-4-(4-fluorophenyl)-2-(2-hydroxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389956
methyl (2R,4S,6S,12bR)-4-phenyl-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991343
methyl (2S,4S,6S,12bR)-2-(2-hydroxyethylamino)-4-(4-propan-2-ylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 40780343
methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451133
methyl (2R,4S,6S,12bR)-2-[2-(1H-imidazol-5-yl)ethylamino]-4-phenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991337
methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389838
methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991359
methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 75061432
methyl 2-(2-acetamidoethylamino)-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74736452
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991371
methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 75061419

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 25389984) is methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COCCN[C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2cccc(OC)c2)C1.
What is the InChIKey of methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is BKDIFBOIZNFBKT-TZAMREQXSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-32-12-11-28-18-14-23(17-7-6-8-19(13-17)33-2)30-24(15-18)26-21(16-25(30)27(31)34-3)20-9-4-5-10-22(20)29-26/h4-10,13,18,23-25,28-29H,11-12,14-16H2,1-3H3/t18-,23-,24+,25-/m0/s1.
What are the key properties of methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 25389984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).