2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide

C25H30N8OS2 — CID 70321725

About 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide

2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide (PubChem CID 70321725) has the molecular formula C25H30N8OS2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide
• PubChem CID: 70321725
• Molecular Formula: C25H30N8OS2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide
• SMILES: C=C(CNCCC1(c2nn[nH]n2)c2ccsc2CCc2sc(C(=O)N(C)C)cc21)N1CCCC1C#N
• InChI: InChI=1S/C25H30N8OS2/c1-16(33-11-4-5-17(33)14-26)15-27-10-9-25(24-28-30-31-29-24)18-8-12-35-20(18)6-7-21-19(25)13-22(36-21)23(34)32(2)3/h8,12-13,17,27H,1,4-7,9-11,15H2,2-3H3,(H,28,29,30,31)
• InChIKey: KCZVDVMKLZUVLV-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide?

The IUPAC name of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide (CID 70321725) is 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide.

What is the SMILES notation for 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide?

The canonical SMILES for 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide is C=C(CNCCC1(c2nn[nH]n2)c2ccsc2CCc2sc(C(=O)N(C)C)cc21)N1CCCC1C#N.

What is the InChIKey of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide?

The InChIKey is KCZVDVMKLZUVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS2/c1-16(33-11-4-5-17(33)14-26)15-27-10-9-25(24-28-30-31-29-24)18-8-12-35-20(18)6-7-21-19(25)13-22(36-21)23(34)32(2)3/h8,12-13,17,27H,1,4-7,9-11,15H2,2-3H3,(H,28,29,30,31).

What are the key properties of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide?

2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide has a molecular weight of 522.70 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraene-5-carboxamide is sourced from PubChem (CID 70321725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).