(4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide

C28H28BrN3O4 — CID 10578581

IUPAC(4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide
SMILESO=C1C[C@@H]2OCC=C3C[N+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64.[Br-]
InChIInChI=1S/C28H28N3O4.BrH/c32-25-14-23-26-20-13-24-28(21-6-1-2-7-22(21)29(25)27(26)28)9-10-31(24,16-18(20)8-11-35-23)15-17-4-3-5-19(12-17)30(33)34;/h1-8,12,20,23-24,26-27H,9-11,13-16H2;1H/q+1;/p-1/t20-,23-,24-,26-,27-,28+,31?;/m0./s1
InChIKeyJXHNSEBJWRYIJS-ZUQDKBMMSA-M
MW550.45 g/mol
LogP0.72
Rot. Bonds3

About (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide

(4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide (PubChem CID 10578581) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide.

Molecular Properties

Compound Name(4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide
PubChem CID10578581
Molecular FormulaC28H28BrN3O4
Molecular Weight550.45 g/mol
Exact Mass549.13
IUPAC Name(4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide
SMILESO=C1C[C@@H]2OCC=C3C[N+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64.[Br-]
InChIInChI=1S/C28H28N3O4.BrH/c32-25-14-23-26-20-13-24-28(21-6-1-2-7-22(21)29(25)27(26)28)9-10-31(24,16-18(20)8-11-35-23)15-17-4-3-5-19(12-17)30(33)34;/h1-8,12,20,23-24,26-27H,9-11,13-16H2;1H/q+1;/p-1/t20-,23-,24-,26-,27-,28+,31?;/m0./s1
InChIKeyJXHNSEBJWRYIJS-ZUQDKBMMSA-M
XLogP0.72
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide with MolForge

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Related Compounds

(4aR,5aR,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
CID 98052646
(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
(4aR,5aR,8aR,13aS,15aS,15bR)-10-nitro-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 98055408
(4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-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 100862326
(4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 139196916
12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
CID 162933097
(4aS,5aS,8aS,13aR,15aR,15bS)-10,11-dimethoxy-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 98092585
(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-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 98474831
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
(2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol
CID 11400273
1-adamantyl-[(3-nitrophenyl)methyl]azanium
CID 7079764
15b-ethoxy-2,4a,5,5a,7,8,13a,15,15a,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 162873905

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide?
The IUPAC name of (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide (CID 10578581) is (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide.
What is the SMILES notation for (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide?
The canonical SMILES for (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide is O=C1C[C@@H]2OCC=C3C[N+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64.[Br-].
What is the InChIKey of (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide?
The InChIKey is JXHNSEBJWRYIJS-ZUQDKBMMSA-M. The full InChI is InChI=1S/C28H28N3O4.BrH/c32-25-14-23-26-20-13-24-28(21-6-1-2-7-22(21)29(25)27(26)28)9-10-31(24,16-18(20)8-11-35-23)15-17-4-3-5-19(12-17)30(33)34;/h1-8,12,20,23-24,26-27H,9-11,13-16H2;1H/q+1;/p-1/t20-,23-,24-,26-,27-,28+,31?;/m0./s1.
What are the key properties of (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide?
(4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide has a molecular weight of 550.45 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)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 bromide is sourced from PubChem (CID 10578581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).