(4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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

C26H31N3O2 — CID 137347807

IUPAC(4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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
SMILESO=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(N8CCCCC8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIInChI=1S/C26H31N3O2/c30-23-14-21-24-18-13-22-26(7-10-28(22)15-16(18)6-11-31-21)19-12-17(27-8-2-1-3-9-27)4-5-20(19)29(23)25(24)26/h4-6,12,18,21-22,24-25H,1-3,7-11,13-15H2/t18-,21-,22-,24-,25-,26+/m0/s1
InChIKeyISZWTEFIAGNWLU-PUJFWMPQSA-N
MW417.55 g/mol
LogP3.08
Rot. Bonds1

About (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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

(4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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 (PubChem CID 137347807) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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.

Molecular Properties

Compound Name(4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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
PubChem CID137347807
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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
SMILESO=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(N8CCCCC8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIInChI=1S/C26H31N3O2/c30-23-14-21-24-18-13-22-26(7-10-28(22)15-16(18)6-11-31-21)19-12-17(27-8-2-1-3-9-27)4-5-20(19)29(23)25(24)26/h4-6,12,18,21-22,24-25H,1-3,7-11,13-15H2/t18-,21-,22-,24-,25-,26+/m0/s1
InChIKeyISZWTEFIAGNWLU-PUJFWMPQSA-N
XLogP3.08
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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?
The IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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 137347807) is (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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.
What is the SMILES notation for (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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?
The canonical SMILES for (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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 is O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(N8CCCCC8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.
What is the InChIKey of (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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?
The InChIKey is ISZWTEFIAGNWLU-PUJFWMPQSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-23-14-21-24-18-13-22-26(7-10-28(22)15-16(18)6-11-31-21)19-12-17(27-8-2-1-3-9-27)4-5-20(19)29(23)25(24)26/h4-6,12,18,21-22,24-25H,1-3,7-11,13-15H2/t18-,21-,22-,24-,25-,26+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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?
(4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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 has a molecular weight of 417.55 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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 is sourced from PubChem (CID 137347807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).