(6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile

C28H23N3O4 — CID 71505226

IUPAC(6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile
SMILES[H]/N=C1\C(C#N)=C(c2ccccc2)C(C)[C@@H]2c3ccc(OC)cc3O[C@@H](c3ccccc3)[C@]12[N+](=O)[O-]
InChIInChI=1S/C28H23N3O4/c1-17-24(18-9-5-3-6-10-18)22(16-29)26(30)28(31(32)33)25(17)21-14-13-20(34-2)15-23(21)35-27(28)19-11-7-4-8-12-19/h3-15,17,25,27,30H,1-2H3/b30-26+/t17?,25-,27+,28-/m1/s1
InChIKeyKPYYWCNPVIQKQT-MCMYXEASSA-N
MW465.51 g/mol
LogP5.57
Rot. Bonds4

About (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile

(6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile (PubChem CID 71505226) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile.

Molecular Properties

Compound Name(6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile
PubChem CID71505226
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name(6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile
SMILES[H]/N=C1\C(C#N)=C(c2ccccc2)C(C)[C@@H]2c3ccc(OC)cc3O[C@@H](c3ccccc3)[C@]12[N+](=O)[O-]
InChIInChI=1S/C28H23N3O4/c1-17-24(18-9-5-3-6-10-18)22(16-29)26(30)28(31(32)33)25(17)21-14-13-20(34-2)15-23(21)35-27(28)19-11-7-4-8-12-19/h3-15,17,25,27,30H,1-2H3/b30-26+/t17?,25-,27+,28-/m1/s1
InChIKeyKPYYWCNPVIQKQT-MCMYXEASSA-N
XLogP5.57
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile?
The IUPAC name of (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile (CID 71505226) is (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile.
What is the SMILES notation for (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile?
The canonical SMILES for (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile is [H]/N=C1\C(C#N)=C(c2ccccc2)C(C)[C@@H]2c3ccc(OC)cc3O[C@@H](c3ccccc3)[C@]12[N+](=O)[O-].
What is the InChIKey of (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile?
The InChIKey is KPYYWCNPVIQKQT-MCMYXEASSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-17-24(18-9-5-3-6-10-18)22(16-29)26(30)28(31(32)33)25(17)21-14-13-20(34-2)15-23(21)35-27(28)19-11-7-4-8-12-19/h3-15,17,25,27,30H,1-2H3/b30-26+/t17?,25-,27+,28-/m1/s1.
What are the key properties of (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile?
(6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile has a molecular weight of 465.51 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,10aR)-7-imino-3-methoxy-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile is sourced from PubChem (CID 71505226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).