(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

C24H30N2O3 — CID 98474801

About (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

(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 (PubChem CID 98474801) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98474801
• Molecular Formula: C24H30N2O3
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.23
• IUPAC Name: (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
• SMILES: COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H]6C[C@H](C)N2[C@@H]1[C@H]6[C@@H]5C[C@@H]43
• InChI: 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
• InChIKey: ZBPJQPJRBAWPTN-WIPOPZONSA-N
• XLogP: 2.97
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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 (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?

The InChIKey is ZBPJQPJRBAWPTN-WIPOPZONSA-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 (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?

(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 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 (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 is sourced from PubChem (CID 98474801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).