[[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate

C35H45N7O3 — CID 173296950

About [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate

[[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate (PubChem CID 173296950) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate.

Molecular Properties

• Compound Name: [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate
• PubChem CID: 173296950
• Molecular Formula: C35H45N7O3
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.36
• IUPAC Name: [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate
• SMILES: C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=C)N1CCCC1C#N)C(N)=NOC=O)N(C)C
• InChI: InChI=1S/C35H45N7O3/c1-23(38-21-24(2)42-16-8-9-30(42)20-36)19-35(34(37)39-45-22-43)31-14-12-26(25(3)40(4)5)17-27(31)10-11-28-18-29(13-15-32(28)35)33(44)41(6)7/h12-15,17-18,22-23,30,38H,2-3,8-11,16,19,21H2,1,4-7H3,(H2,37,39)/t23-,30?,35?/m1/s1
• InChIKey: GIYIXXZJQKTRSL-VAXMYQROSA-N
• XLogP: 3.62
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate?

The IUPAC name of [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate (CID 173296950) is [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate.

What is the SMILES notation for [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate?

The canonical SMILES for [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate is C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=C)N1CCCC1C#N)C(N)=NOC=O)N(C)C.

What is the InChIKey of [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate?

The InChIKey is GIYIXXZJQKTRSL-VAXMYQROSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-23(38-21-24(2)42-16-8-9-30(42)20-36)19-35(34(37)39-45-22-43)31-14-12-26(25(3)40(4)5)17-27(31)10-11-28-18-29(13-15-32(28)35)33(44)41(6)7/h12-15,17-18,22-23,30,38H,2-3,8-11,16,19,21H2,1,4-7H3,(H2,37,39)/t23-,30?,35?/m1/s1.

What are the key properties of [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate?

[[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate has a molecular weight of 611.79 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-[1-(dimethylamino)ethenyl]-13-(dimethylcarbamoyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methylidene]amino] formate is sourced from PubChem (CID 173296950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).