(4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline

C24H30N2O3 — CID 124828032

IUPAC(4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
SMILESCOc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6C[C@H](C)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43
InChIInChI=1S/C24H30N2O3/c1-13-8-20-22-15-9-21-24(5-6-25(21)12-14(15)4-7-29-20)16-10-18(27-2)19(28-3)11-17(16)26(13)23(22)24/h4,10-11,13,15,20-23H,5-9,12H2,1-3H3/t13-,15-,20+,21-,22+,23+,24-/m0/s1
InChIKeyZBPJQPJRBAWPTN-SLBAJOAPSA-N
MW394.52 g/mol
LogP2.97
Rot. Bonds2

About (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline

(4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline (PubChem CID 124828032) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline.

Molecular Properties

Compound Name(4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
PubChem CID124828032
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
SMILESCOc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6C[C@H](C)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43
InChIInChI=1S/C24H30N2O3/c1-13-8-20-22-15-9-21-24(5-6-25(21)12-14(15)4-7-29-20)16-10-18(27-2)19(28-3)11-17(16)26(13)23(22)24/h4,10-11,13,15,20-23H,5-9,12H2,1-3H3/t13-,15-,20+,21-,22+,23+,24-/m0/s1
InChIKeyZBPJQPJRBAWPTN-SLBAJOAPSA-N
XLogP2.97
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline with MolForge

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Related Compounds

(4aS,5aR,8aR,13aR,14S,15aR,15bR)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
CID 98474801
(4aS,5aS,8aR,13aR,15aR,15bS)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 99946315
(4aS,5aS,8aS,13aR,15aR,15bS)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 98092585
(4aS,5aR,8aS,13aR,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 56845602
bis((4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one);tetrahydrate
CID 139060188
10,11-dimethoxy-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
CID 5150482
(4aR,5aS,8aR,13aS,15aS,15bR)-10-[[hydroxy(oxo)silyl]oxymethoxy]-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 91386846
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 131880463
(4aR,5aS,8aS,13aR,15aR,15bS)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 163008978
1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 54604370
(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 98474831
(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
CID 57412268

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline?
The IUPAC name of (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline (CID 124828032) is (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline.
What is the SMILES notation for (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline?
The canonical SMILES for (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline is COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6C[C@H](C)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43.
What is the InChIKey of (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline?
The InChIKey is ZBPJQPJRBAWPTN-SLBAJOAPSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-13-8-20-22-15-9-21-24(5-6-25(21)12-14(15)4-7-29-20)16-10-18(27-2)19(28-3)11-17(16)26(13)23(22)24/h4,10-11,13,15,20-23H,5-9,12H2,1-3H3/t13-,15-,20+,21-,22+,23+,24-/m0/s1.
What are the key properties of (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline?
(4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline has a molecular weight of 394.52 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aS,13aR,14S,15aR,15bS)-10,11-dimethoxy-14-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline is sourced from PubChem (CID 124828032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).