(5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole

C20H27NO5 — CID 163034167

IUPAC(5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@H](O[C@@H]2OC)[C@@H](OC)C=C2CCN(C)[C@H]21
InChIInChI=1S/C20H27NO5/c1-21-7-6-11-8-16(24-4)19-17(18(11)21)12-9-14(22-2)15(23-3)10-13(12)20(25-5)26-19/h8-10,16-20H,6-7H2,1-5H3/t16-,17-,18+,19+,20-/m0/s1
InChIKeyIFQRJDGCHMHOMX-OMZCGLGVSA-N
MW361.44 g/mol
LogP2.49
Rot. Bonds4

About (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole

(5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole (PubChem CID 163034167) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole.

Molecular Properties

Compound Name(5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
PubChem CID163034167
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@H](O[C@@H]2OC)[C@@H](OC)C=C2CCN(C)[C@H]21
InChIInChI=1S/C20H27NO5/c1-21-7-6-11-8-16(24-4)19-17(18(11)21)12-9-14(22-2)15(23-3)10-13(12)20(25-5)26-19/h8-10,16-20H,6-7H2,1-5H3/t16-,17-,18+,19+,20-/m0/s1
InChIKeyIFQRJDGCHMHOMX-OMZCGLGVSA-N
XLogP2.49
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole with MolForge

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Related Compounds

5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
CID 163034166
(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 6571569
(2S,3S,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 162653943
(1S,14S,15S,16S)-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol;hydrochloride
CID 21117189
(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
CID 162936543
2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde
CID 162888351
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol
CID 162968523
4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 618065
(1S,14S,15S,16S)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 22295120
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole?
The IUPAC name of (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole (CID 163034167) is (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole.
What is the SMILES notation for (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole?
The canonical SMILES for (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole is COc1cc2c(cc1OC)[C@@H]1[C@H](O[C@@H]2OC)[C@@H](OC)C=C2CCN(C)[C@H]21.
What is the InChIKey of (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole?
The InChIKey is IFQRJDGCHMHOMX-OMZCGLGVSA-N. The full InChI is InChI=1S/C20H27NO5/c1-21-7-6-11-8-16(24-4)19-17(18(11)21)12-9-14(22-2)15(23-3)10-13(12)20(25-5)26-19/h8-10,16-20H,6-7H2,1-5H3/t16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole?
(5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole has a molecular weight of 361.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole is sourced from PubChem (CID 163034167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).