5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C30H27N3O4 — CID 59754537

IUPAC5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)[nH]1
InChIInChI=1S/C30H27N3O4/c1-30(2)15-21-27-19-7-5-4-6-17(19)8-11-23(27)32-29(28(21)25(34)16-30)24-13-12-22(31-24)20-10-9-18(33(35)36)14-26(20)37-3/h4-14,29,31-32H,15-16H2,1-3H3
InChIKeyAWVKZWRQGIVKPI-UHFFFAOYSA-N
MW493.56 g/mol
LogP7.06
Rot. Bonds4

About 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 59754537) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID59754537
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)[nH]1
InChIInChI=1S/C30H27N3O4/c1-30(2)15-21-27-19-7-5-4-6-17(19)8-11-23(27)32-29(28(21)25(34)16-30)24-13-12-22(31-24)20-10-9-18(33(35)36)14-26(20)37-3/h4-14,29,31-32H,15-16H2,1-3H3
InChIKeyAWVKZWRQGIVKPI-UHFFFAOYSA-N
XLogP7.06
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 57.06
H-Bond Donors ≤ 52
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 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 59754537) is 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)[nH]1.
What is the InChIKey of 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is AWVKZWRQGIVKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-30(2)15-21-27-19-7-5-4-6-17(19)8-11-23(27)32-29(28(21)25(34)16-30)24-13-12-22(31-24)20-10-9-18(33(35)36)14-26(20)37-3/h4-14,29,31-32H,15-16H2,1-3H3.
What are the key properties of 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 493.56 g/mol, XLogP of 7.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-methoxy-4-nitrophenyl)-1H-pyrrol-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 59754537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).