(6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile

C28H23N3O3 — CID 71504659

IUPAC(6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
SMILESCC1=C(c2ccccc2)C(C#N)=C(N)[C@]2([N+](=O)[O-])[C@H]1c1ccccc1O[C@H]2c1ccc(C)cc1
InChIInChI=1S/C28H23N3O3/c1-17-12-14-20(15-13-17)27-28(31(32)33)25(21-10-6-7-11-23(21)34-27)18(2)24(22(16-29)26(28)30)19-8-4-3-5-9-19/h3-15,25,27H,30H2,1-2H3/t25-,27+,28-/m1/s1
InChIKeyAYYCVMTVUHOFQS-FPNNDXFKSA-N
MW449.51 g/mol
LogP5.45
Rot. Bonds3

About (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile

(6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile (PubChem CID 71504659) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile.

Molecular Properties

Compound Name(6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
PubChem CID71504659
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name(6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
SMILESCC1=C(c2ccccc2)C(C#N)=C(N)[C@]2([N+](=O)[O-])[C@H]1c1ccccc1O[C@H]2c1ccc(C)cc1
InChIInChI=1S/C28H23N3O3/c1-17-12-14-20(15-13-17)27-28(31(32)33)25(21-10-6-7-11-23(21)34-27)18(2)24(22(16-29)26(28)30)19-8-4-3-5-9-19/h3-15,25,27H,30H2,1-2H3/t25-,27+,28-/m1/s1
InChIKeyAYYCVMTVUHOFQS-FPNNDXFKSA-N
XLogP5.45
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile?
The IUPAC name of (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile (CID 71504659) is (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile.
What is the SMILES notation for (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile?
The canonical SMILES for (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile is CC1=C(c2ccccc2)C(C#N)=C(N)[C@]2([N+](=O)[O-])[C@H]1c1ccccc1O[C@H]2c1ccc(C)cc1.
What is the InChIKey of (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile?
The InChIKey is AYYCVMTVUHOFQS-FPNNDXFKSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-17-12-14-20(15-13-17)27-28(31(32)33)25(21-10-6-7-11-23(21)34-27)18(2)24(22(16-29)26(28)30)19-8-4-3-5-9-19/h3-15,25,27H,30H2,1-2H3/t25-,27+,28-/m1/s1.
What are the key properties of (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile?
(6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile has a molecular weight of 449.51 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile is sourced from PubChem (CID 71504659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).