2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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 70321426

About 2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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 70321426) has the molecular formula C35H47N7O and a molecular weight of 581.81 g/mol. Its IUPAC name is 2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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: 70321426
• Molecular Formula: C35H47N7O
• Molecular Weight: 581.81 g/mol
• Exact Mass: 581.38
• IUPAC Name: 2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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(CCNCC(=C)N(C(C)C#N)C1CC1)/C(N)=N/C)N(C)C
• InChI: InChI=1S/C35H47N7O/c1-23(21-36)42(30-13-14-30)24(2)22-39-18-17-35(34(37)38-4)31-15-11-26(25(3)40(5)6)19-27(31)9-10-28-20-29(12-16-32(28)35)33(43)41(7)8/h11-12,15-16,19-20,23,30,39H,2-3,9-10,13-14,17-18,22H2,1,4-8H3,(H2,37,38)
• InChIKey: RZVUGLLLTYNWNX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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 70321426) is 2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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(CCNCC(=C)N(C(C)C#N)C1CC1)/C(N)=N/C)N(C)C.

What is the InChIKey of 2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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 RZVUGLLLTYNWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O/c1-23(21-36)42(30-13-14-30)24(2)22-39-18-17-35(34(37)38-4)31-15-11-26(25(3)40(5)6)19-27(31)9-10-28-20-29(12-16-32(28)35)33(43)41(7)8/h11-12,15-16,19-20,23,30,39H,2-3,9-10,13-14,17-18,22H2,1,4-8H3,(H2,37,38).

What are the key properties of 2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[1-cyanoethyl(cyclopropyl)amino]prop-2-enylamino]ethyl]-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 70321426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).