Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate

C₂₂H₂₆N₄O₂ — CID 142445826

About Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate

Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate (PubChem CID 142445826) has the molecular formula C₂₂H₂₆N₄O₂ and a molecular weight of 378.48 g/mol. Its IUPAC name is ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate
• PubChem CID: 142445826
• Molecular Formula: C₂₂H₂₆N₄O₂
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.21
• IUPAC Name: ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate
• SMILES: CC.[H]/N=C/c1c(N)ccc2nc(-c3cc[nH]c3C(=O)OC)c3c(c12)CCCC3
• InChI: InChI=1S/C20H20N4O2.C2H6/c1-26-20(25)19-13(8-9-23-19)18-12-5-3-2-4-11(12)17-14(10-21)15(22)6-7-16(17)24-18;1-2/h6-10,21,23H,2-5,22H2,1H3;1-2H3/b21-10+
• InChIKey: AWQZIIBLMXAPFO-FYEZMLSJSA-N
• XLogP: 4.50
• TPSA: 104.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate?

The IUPAC name of Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate (CID 142445826) is ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate.

What is the SMILES notation for Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate?

The canonical SMILES for Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate is CC.[H]/N=C/c1c(N)ccc2nc(-c3cc[nH]c3C(=O)OC)c3c(c12)CCCC3.

What is the InChIKey of Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate?

The InChIKey is AWQZIIBLMXAPFO-FYEZMLSJSA-N. The full InChI is InChI=1S/C20H20N4O2.C2H6/c1-26-20(25)19-13(8-9-23-19)18-12-5-3-2-4-11(12)17-14(10-21)15(22)6-7-16(17)24-18;1-2/h6-10,21,23H,2-5,22H2,1H3;1-2H3/b21-10+;.

What are the key properties of Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate?

Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 142445826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142445826 — identifiers, structure, computed properties (public domain)

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