tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C27H31N7O2S — CID 146479085

About tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 146479085) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 146479085
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: Cc1sc2c(c1C)C(c1ccc(C#CCN=C(N)N)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C27H31N7O2S/c1-15-16(2)37-25-22(15)23(19-11-9-18(10-12-19)8-7-13-30-26(28)29)31-20(14-21(35)36-27(4,5)6)24-33-32-17(3)34(24)25/h9-12,20H,13-14H2,1-6H3,(H4,28,29,30)
• InChIKey: FKNOBGFNZKGBPX-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 133.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 146479085) is tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1sc2c(c1C)C(c1ccc(C#CCN=C(N)N)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is FKNOBGFNZKGBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-15-16(2)37-25-22(15)23(19-11-9-18(10-12-19)8-7-13-30-26(28)29)31-20(14-21(35)36-27(4,5)6)24-33-32-17(3)34(24)25/h9-12,20H,13-14H2,1-6H3,(H4,28,29,30).

What are the key properties of tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 517.66 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 146479085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).