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

C108H124N20O8S4 — CID 160949789

About tert-butyl 2-[7-[4-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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 160949789) has the molecular formula C108H124N20O8S4 and a molecular weight of 1958.58 g/mol. Its IUPAC name is tert-butyl 2-[7-[4-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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: 160949789
• Molecular Formula: C108H124N20O8S4
• Molecular Weight: 1958.58 g/mol
• Exact Mass: 1956.88
• IUPAC Name: tert-butyl 2-[7-[4-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: CNCC#Cc1ccc(C2=NC(CC(=O)OC(C)(C)C)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.Cc1sc2c(c1C)C(c1ccc(C#CCCN)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(C#CCN(C)C)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(C#CCN)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C28H33N5O2S.2C27H31N5O2S.C26H29N5O2S/c1-17-18(2)36-27-24(17)25(21-13-11-20(12-14-21)10-9-15-32(7)8)29-22(16-23(34)35-28(4,5)6)26-31-30-19(3)33(26)27;1-16-17(2)35-26-23(16)24(20-12-10-19(11-13-20)9-8-14-28-7)29-21(15-22(33)34-27(4,5)6)25-31-30-18(3)32(25)26;1-16-17(2)35-26-23(16)24(20-12-10-19(11-13-20)9-7-8-14-28)29-21(15-22(33)34-27(4,5)6)25-31-30-18(3)32(25)26;1-15-16(2)34-25-22(15)23(19-11-9-18(10-12-19)8-7-13-27)28-20(14-21(32)33-26(4,5)6)24-30-29-17(3)31(24)25/h11-14,22H,15-16H2,1-8H3;10-13,21,28H,14-15H2,1-7H3;10-13,21H,8,14-15,28H2,1-6H3;9-12,20H,13-14,27H2,1-6H3
• InChIKey: SVPHICZMALZYSA-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 344.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1958.58
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[4-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 160949789) is tert-butyl 2-[7-[4-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is CNCC#Cc1ccc(C2=NC(CC(=O)OC(C)(C)C)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.Cc1sc2c(c1C)C(c1ccc(C#CCCN)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(C#CCN(C)C)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(C#CCN)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[7-[4-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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 SVPHICZMALZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S.2C27H31N5O2S.C26H29N5O2S/c1-17-18(2)36-27-24(17)25(21-13-11-20(12-14-21)10-9-15-32(7)8)29-22(16-23(34)35-28(4,5)6)26-31-30-19(3)33(26)27;1-16-17(2)35-26-23(16)24(20-12-10-19(11-13-20)9-8-14-28-7)29-21(15-22(33)34-27(4,5)6)25-31-30-18(3)32(25)26;1-16-17(2)35-26-23(16)24(20-12-10-19(11-13-20)9-7-8-14-28)29-21(15-22(33)34-27(4,5)6)25-31-30-18(3)32(25)26;1-15-16(2)34-25-22(15)23(19-11-9-18(10-12-19)8-7-13-27)28-20(14-21(32)33-26(4,5)6)24-30-29-17(3)31(24)25/h11-14,22H,15-16H2,1-8H3;10-13,21,28H,14-15H2,1-7H3;10-13,21H,8,14-15,28H2,1-6H3;9-12,20H,13-14,27H2,1-6H3.

What are the key properties of tert-butyl 2-[7-[4-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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 1958.58 g/mol, XLogP of 18.01, 15 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[4-(4-aminobut-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-aminoprop-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-(dimethylamino)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-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-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 160949789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).