ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide

C30H39N3O4 — CID 143579110

About ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide

ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 143579110) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 143579110
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: C=C(CNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1c[nH]cc1/C=C\C=C/C)O/C=C\C.CC
• InChI: InChI=1S/C28H33N3O4.C2H6/c1-5-7-8-11-21-18-29-19-24(21)26-25(27(32)30-17-20(3)35-15-6-2)22-12-9-10-13-23(22)28(33)31(26)14-16-34-4;1-2/h5-13,15,18-19,25-26,29H,3,14,16-17H2,1-2,4H3,(H,30,32);1-2H3/b7-5-,11-8-,15-6-
• InChIKey: HEBGTMDPWUDXCO-MXJVJEOESA-N
• XLogP: 5.74
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 143579110) is ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide is C=C(CNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1c[nH]cc1/C=C\C=C/C)O/C=C\C.CC.

What is the InChIKey of ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is HEBGTMDPWUDXCO-MXJVJEOESA-N. The full InChI is InChI=1S/C28H33N3O4.C2H6/c1-5-7-8-11-21-18-29-19-24(21)26-25(27(32)30-17-20(3)35-15-6-2)22-12-9-10-13-23(22)28(33)31(26)14-16-34-4;1-2/h5-13,15,18-19,25-26,29H,3,14,16-17H2,1-2,4H3,(H,30,32);1-2H3/b7-5-,11-8-,15-6-;.

What are the key properties of ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide?

ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(2-methoxyethyl)-1-oxo-3-[4-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrrol-3-yl]-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 143579110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).