5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide

C36H55N7O2 — CID 143415989

About 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide

5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide (PubChem CID 143415989) has the molecular formula C36H55N7O2 and a molecular weight of 617.88 g/mol. Its IUPAC name is 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide
• PubChem CID: 143415989
• Molecular Formula: C36H55N7O2
• Molecular Weight: 617.88 g/mol
• Exact Mass: 617.44
• IUPAC Name: 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide
• SMILES: CCCC1=C(/C=C(\C)CC)CCc2cc(C(=O)NC)ccc2C1(CC(CC)NCC(=O)N1CCCC1C#N)/C(=N/C)NN(C)C
• InChI: InChI=1S/C36H55N7O2/c1-9-13-31-26(20-25(4)10-2)15-16-27-21-28(34(45)38-5)17-18-32(27)36(31,35(39-6)41-42(7)8)22-29(11-3)40-24-33(44)43-19-12-14-30(43)23-37/h17-18,20-21,29-30,40H,9-16,19,22,24H2,1-8H3,(H,38,45)(H,39,41)/b25-20+
• InChIKey: URHVIFHHBXAEGD-LKUDQCMESA-N
• XLogP: 5.05
• TPSA: 112.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.88
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The IUPAC name of 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide (CID 143415989) is 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide.

What is the SMILES notation for 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The canonical SMILES for 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide is CCCC1=C(/C=C(\C)CC)CCc2cc(C(=O)NC)ccc2C1(CC(CC)NCC(=O)N1CCCC1C#N)/C(=N/C)NN(C)C.

What is the InChIKey of 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The InChIKey is URHVIFHHBXAEGD-LKUDQCMESA-N. The full InChI is InChI=1S/C36H55N7O2/c1-9-13-31-26(20-25(4)10-2)15-16-27-21-28(34(45)38-5)17-18-32(27)36(31,35(39-6)41-42(7)8)22-29(11-3)40-24-33(44)43-19-12-14-30(43)23-37/h17-18,20-21,29-30,40H,9-16,19,22,24H2,1-8H3,(H,38,45)(H,39,41)/b25-20+.

What are the key properties of 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide?

5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide has a molecular weight of 617.88 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-5-[N-(dimethylamino)-N'-methylcarbamimidoyl]-N-methyl-7-[(E)-2-methylbut-1-enyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide is sourced from PubChem (CID 143415989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).