N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane

C36H49N3O3S — CID 143131173

About N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane

N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane (PubChem CID 143131173) has the molecular formula C36H49N3O3S and a molecular weight of 603.87 g/mol. Its IUPAC name is N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane
• PubChem CID: 143131173
• Molecular Formula: C36H49N3O3S
• Molecular Weight: 603.87 g/mol
• Exact Mass: 603.35
• IUPAC Name: N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane
• SMILES: C=C/C=C(\C=C)C1(C(=O)NC2CCCCCC2)Cn2c(/C=C(/CC)SC)ccc2C(=O)N1Cc1ccc(OC)cc1.CC
• InChI: InChI=1S/C34H43N3O3S.C2H6/c1-6-13-26(7-2)34(33(39)35-27-14-11-9-10-12-15-27)24-36-28(22-30(8-3)41-5)18-21-31(36)32(38)37(34)23-25-16-19-29(40-4)20-17-25;1-2/h6-7,13,16-22,27H,1-2,8-12,14-15,23-24H2,3-5H3,(H,35,39);1-2H3/b26-13+,30-22-
• InChIKey: PSOWPVBZCHQHJU-SROGNGLYSA-N
• XLogP: 8.17
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.87
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane?

The IUPAC name of N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane (CID 143131173) is N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane.

What is the SMILES notation for N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane?

The canonical SMILES for N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane is C=C/C=C(\C=C)C1(C(=O)NC2CCCCCC2)Cn2c(/C=C(/CC)SC)ccc2C(=O)N1Cc1ccc(OC)cc1.CC.

What is the InChIKey of N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane?

The InChIKey is PSOWPVBZCHQHJU-SROGNGLYSA-N. The full InChI is InChI=1S/C34H43N3O3S.C2H6/c1-6-13-26(7-2)34(33(39)35-27-14-11-9-10-12-15-27)24-36-28(22-30(8-3)41-5)18-21-31(36)32(38)37(34)23-25-16-19-29(40-4)20-17-25;1-2/h6-7,13,16-22,27H,1-2,8-12,14-15,23-24H2,3-5H3,(H,35,39);1-2H3/b26-13+,30-22-;.

What are the key properties of N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane?

N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane has a molecular weight of 603.87 g/mol, XLogP of 8.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(4-methoxyphenyl)methyl]-6-[(Z)-2-methylsulfanylbut-1-enyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide;ethane is sourced from PubChem (CID 143131173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).