2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

C26H29N3O4 — CID 75248051

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
SMILESCC(O)C1C(=O)N2CCc3c([nH]c4ccccc34)C2CC1N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O4/c1-15(30)24-20(28(2)13-16-7-8-22-23(11-16)33-14-32-22)12-21-25-18(9-10-29(21)26(24)31)17-5-3-4-6-19(17)27-25/h3-8,11,15,20-21,24,27,30H,9-10,12-14H2,1-2H3
InChIKeyCFNBSJDMYAEBMY-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.22
Rot. Bonds4

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one (PubChem CID 75248051) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
PubChem CID75248051
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
SMILESCC(O)C1C(=O)N2CCc3c([nH]c4ccccc34)C2CC1N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O4/c1-15(30)24-20(28(2)13-16-7-8-22-23(11-16)33-14-32-22)12-21-25-18(9-10-29(21)26(24)31)17-5-3-4-6-19(17)27-25/h3-8,11,15,20-21,24,27,30H,9-10,12-14H2,1-2H3
InChIKeyCFNBSJDMYAEBMY-UHFFFAOYSA-N
XLogP3.22
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate
CID 56589011
1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea
CID 51361006
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
N-[2-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 143445401
17,19-dioxa-3,13-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-2(10),4,6,8,15(23),16(20),21-heptaen-14-one
CID 102270496
(E)-N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-3-phenylprop-2-enamide
CID 56589053
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42099883
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42456274
(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717168
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(2R)-2-hydroxypropyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10113712
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one (CID 75248051) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one is CC(O)C1C(=O)N2CCc3c([nH]c4ccccc34)C2CC1N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The InChIKey is CFNBSJDMYAEBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-15(30)24-20(28(2)13-16-7-8-22-23(11-16)33-14-32-22)12-21-25-18(9-10-29(21)26(24)31)17-5-3-4-6-19(17)27-25/h3-8,11,15,20-21,24,27,30H,9-10,12-14H2,1-2H3.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one has a molecular weight of 447.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 75248051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).