(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

C23H24N2O5 — CID 57412268

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@@]13CC(=O)N4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1
InChIKeyKPEKABODQFNIAE-DNEHAUKLSA-N
MW408.45 g/mol
LogP1.64
Rot. Bonds2

About (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

(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 (PubChem CID 57412268) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57412268
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@@]13CC(=O)N4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIInChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1
InChIKeyKPEKABODQFNIAE-DNEHAUKLSA-N
XLogP1.64
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@@]13CC(=O)N4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.
What is the InChIKey of (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?
The InChIKey is KPEKABODQFNIAE-DNEHAUKLSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.45 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57412268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).