(4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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

C29H28ClN2O3+ — CID 124768383

IUPAC(4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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
SMILESO=C(C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@H]6[C@@H]54)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClN2O3/c30-19-7-5-17(6-8-19)23(33)16-32-11-10-29-21-3-1-2-4-22(21)31-26(34)14-24-27(28(29)31)20(13-25(29)32)18(15-32)9-12-35-24/h1-9,20,24-25,27-28H,10-16H2/q+1/t20-,24+,25-,27-,28-,29+,32+/m1/s1
InChIKeyMSYMCKLPOMNBQJ-KYMOMVGWSA-N
MW488.01 g/mol
LogP4.14
Rot. Bonds3

About (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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

(4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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 (PubChem CID 124768383) has the molecular formula C29H28ClN2O3+ and a molecular weight of 488.01 g/mol. Its IUPAC name is (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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.

Molecular Properties

Compound Name(4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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
PubChem CID124768383
Molecular FormulaC29H28ClN2O3+
Molecular Weight488.01 g/mol
Exact Mass487.18
IUPAC Name(4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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
SMILESO=C(C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@H]6[C@@H]54)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClN2O3/c30-19-7-5-17(6-8-19)23(33)16-32-11-10-29-21-3-1-2-4-22(21)31-26(34)14-24-27(28(29)31)20(13-25(29)32)18(15-32)9-12-35-24/h1-9,20,24-25,27-28H,10-16H2/q+1/t20-,24+,25-,27-,28-,29+,32+/m1/s1
InChIKeyMSYMCKLPOMNBQJ-KYMOMVGWSA-N
XLogP4.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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?
The IUPAC name of (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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 (CID 124768383) is (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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.
What is the SMILES notation for (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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?
The canonical SMILES for (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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 is O=C(C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@H]6[C@@H]54)c1ccc(Cl)cc1.
What is the InChIKey of (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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?
The InChIKey is MSYMCKLPOMNBQJ-KYMOMVGWSA-N. The full InChI is InChI=1S/C29H28ClN2O3/c30-19-7-5-17(6-8-19)23(33)16-32-11-10-29-21-3-1-2-4-22(21)31-26(34)14-24-27(28(29)31)20(13-25(29)32)18(15-32)9-12-35-24/h1-9,20,24-25,27-28H,10-16H2/q+1/t20-,24+,25-,27-,28-,29+,32+/m1/s1.
What are the key properties of (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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?
(4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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 has a molecular weight of 488.01 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,6S,8aR,13aR,15aS,15bS)-6-[2-(4-chlorophenyl)-2-oxoethyl]-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 is sourced from PubChem (CID 124768383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).