(5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one

C27H24N2O3 — CID 2285039

IUPAC(5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)[C@H](/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc3ccccc3c12
InChIInChI=1S/C27H24N2O3/c1-27(2)15-20-21(13-12-18-8-4-6-10-23(18)29(31)32)28-22-14-11-17-7-3-5-9-19(17)25(22)26(20)24(30)16-27/h3-14,21,28H,15-16H2,1-2H3/b13-12+/t21-/m0/s1
InChIKeyIYGRCVQNNUUTOS-IWGBCORSSA-N
MW424.50 g/mol
LogP6.40
Rot. Bonds3

About (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one

(5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (PubChem CID 2285039) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.

Molecular Properties

Compound Name(5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
PubChem CID2285039
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)[C@H](/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc3ccccc3c12
InChIInChI=1S/C27H24N2O3/c1-27(2)15-20-21(13-12-18-8-4-6-10-23(18)29(31)32)28-22-14-11-17-7-3-5-9-19(17)25(22)26(20)24(30)16-27/h3-14,21,28H,15-16H2,1-2H3/b13-12+/t21-/m0/s1
InChIKeyIYGRCVQNNUUTOS-IWGBCORSSA-N
XLogP6.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The IUPAC name of (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (CID 2285039) is (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.
What is the SMILES notation for (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The canonical SMILES for (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is CC1(C)CC(=O)C2=C(C1)[C@H](/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc3ccccc3c12.
What is the InChIKey of (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The InChIKey is IYGRCVQNNUUTOS-IWGBCORSSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-27(2)15-20-21(13-12-18-8-4-6-10-23(18)29(31)32)28-22-14-11-17-7-3-5-9-19(17)25(22)26(20)24(30)16-27/h3-14,21,28H,15-16H2,1-2H3/b13-12+/t21-/m0/s1.
What are the key properties of (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
(5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one has a molecular weight of 424.50 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is sourced from PubChem (CID 2285039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).