2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C35H47N7O — CID 70321305

About 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70321305) has the molecular formula C35H47N7O and a molecular weight of 581.81 g/mol. Its IUPAC name is 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• PubChem CID: 70321305
• Molecular Formula: C35H47N7O
• Molecular Weight: 581.81 g/mol
• Exact Mass: 581.38
• IUPAC Name: 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• SMILES: C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=C)N1CCCC1C#N)/C(N)=N/C)N(C)C
• InChI: InChI=1S/C35H47N7O/c1-23(39-22-24(2)42-17-9-10-30(42)21-36)20-35(34(37)38-4)31-15-13-26(25(3)40(5)6)18-27(31)11-12-28-19-29(14-16-32(28)35)33(43)41(7)8/h13-16,18-19,23,30,39H,2-3,9-12,17,20,22H2,1,4-8H3,(H2,37,38)/t23-,30?,35?/m1/s1
• InChIKey: ULVGJVIAPCIZCP-VAXMYQROSA-N
• XLogP: 4.16
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.81
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The IUPAC name of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70321305) is 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

What is the SMILES notation for 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The canonical SMILES for 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=C)N1CCCC1C#N)/C(N)=N/C)N(C)C.

What is the InChIKey of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The InChIKey is ULVGJVIAPCIZCP-VAXMYQROSA-N. The full InChI is InChI=1S/C35H47N7O/c1-23(39-22-24(2)42-17-9-10-30(42)21-36)20-35(34(37)38-4)31-15-13-26(25(3)40(5)6)18-27(31)11-12-28-19-29(14-16-32(28)35)33(43)41(7)8/h13-16,18-19,23,30,39H,2-3,9-12,17,20,22H2,1,4-8H3,(H2,37,38)/t23-,30?,35?/m1/s1.

What are the key properties of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 581.81 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70321305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).