1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione

C26H32N2O4 — CID 176717278

IUPAC1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione
SMILESC=CC1=C(C)C(=O)N(C2CC[C@]3(C)CC4=C(NC5C=CC(OC)=CC45)C(C)[C@]3(O)C2)C1=O
InChIInChI=1S/C26H32N2O4/c1-6-18-14(2)23(29)28(24(18)30)16-9-10-25(4)13-20-19-11-17(32-5)7-8-21(19)27-22(20)15(3)26(25,31)12-16/h6-8,11,15-16,19,21,27,31H,1,9-10,12-13H2,2-5H3/t15?,16?,19?,21?,25-,26-/m1/s1
InChIKeyRWVXYKOHFMUZGC-FJFXDXMLSA-N
MW436.55 g/mol
LogP3.13
Rot. Bonds3

About 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione

1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione (PubChem CID 176717278) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione
PubChem CID176717278
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione
SMILESC=CC1=C(C)C(=O)N(C2CC[C@]3(C)CC4=C(NC5C=CC(OC)=CC45)C(C)[C@]3(O)C2)C1=O
InChIInChI=1S/C26H32N2O4/c1-6-18-14(2)23(29)28(24(18)30)16-9-10-25(4)13-20-19-11-17(32-5)7-8-21(19)27-22(20)15(3)26(25,31)12-16/h6-8,11,15-16,19,21,27,31H,1,9-10,12-13H2,2-5H3/t15?,16?,19?,21?,25-,26-/m1/s1
InChIKeyRWVXYKOHFMUZGC-FJFXDXMLSA-N
XLogP3.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione (CID 176717278) is 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione is C=CC1=C(C)C(=O)N(C2CC[C@]3(C)CC4=C(NC5C=CC(OC)=CC45)C(C)[C@]3(O)C2)C1=O.
What is the InChIKey of 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione?
The InChIKey is RWVXYKOHFMUZGC-FJFXDXMLSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-6-18-14(2)23(29)28(24(18)30)16-9-10-25(4)13-20-19-11-17(32-5)7-8-21(19)27-22(20)15(3)26(25,31)12-16/h6-8,11,15-16,19,21,27,31H,1,9-10,12-13H2,2-5H3/t15?,16?,19?,21?,25-,26-/m1/s1.
What are the key properties of 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione?
1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione has a molecular weight of 436.55 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,10aR)-6a-hydroxy-2-methoxy-6,10a-dimethyl-5,6,7,8,9,10,11,11b-octahydro-4aH-benzo[b]carbazol-8-yl]-3-ethenyl-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 176717278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).