(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide

C22H25IN2O2 — CID 71455116

IUPAC(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide
SMILESC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[I-]
InChIInChI=1S/C22H25N2O2.HI/c1-24-8-7-22-15-4-2-3-5-16(15)23-19(25)11-17-20(21(22)23)14(10-18(22)24)13(12-24)6-9-26-17;/h2-6,14,17-18,20-21H,7-12H2,1H3;1H/q+1;/p-1/t14-,17-,18-,20-,21-,22+,24?;/m0./s1
InChIKeyLIBDXQBSPPMFEL-XBYWJECOSA-M
MW476.36 g/mol
LogP-0.76
Rot. Bonds

About (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide

(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide (PubChem CID 71455116) has the molecular formula C22H25IN2O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide.

Molecular Properties

Compound Name(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide
PubChem CID71455116
Molecular FormulaC22H25IN2O2
Molecular Weight476.36 g/mol
Exact Mass476.10
IUPAC Name(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide
SMILESC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[I-]
InChIInChI=1S/C22H25N2O2.HI/c1-24-8-7-22-15-4-2-3-5-16(15)23-19(25)11-17-20(21(22)23)14(10-18(22)24)13(12-24)6-9-26-17;/h2-6,14,17-18,20-21H,7-12H2,1H3;1H/q+1;/p-1/t14-,17-,18-,20-,21-,22+,24?;/m0./s1
InChIKeyLIBDXQBSPPMFEL-XBYWJECOSA-M
XLogP-0.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide?
The IUPAC name of (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide (CID 71455116) is (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide.
What is the SMILES notation for (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide?
The canonical SMILES for (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide is C[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[I-].
What is the InChIKey of (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide?
The InChIKey is LIBDXQBSPPMFEL-XBYWJECOSA-M. The full InChI is InChI=1S/C22H25N2O2.HI/c1-24-8-7-22-15-4-2-3-5-16(15)23-19(25)11-17-20(21(22)23)14(10-18(22)24)13(12-24)6-9-26-17;/h2-6,14,17-18,20-21H,7-12H2,1H3;1H/q+1;/p-1/t14-,17-,18-,20-,21-,22+,24?;/m0./s1.
What are the key properties of (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide?
(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide has a molecular weight of 476.36 g/mol, XLogP of -0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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-6-ium-14-one iodide is sourced from PubChem (CID 71455116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).