tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate

C31H35N5O2S — CID 176992985

IUPACtert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1sc2c(c1C)C(c1ccc(C#CC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)cc1)=NC(C)c1nnc(C)n1-2
InChIInChI=1S/C31H35N5O2S/c1-18-20(3)39-28-25(18)26(32-19(2)27-34-33-21(4)36(27)28)24-12-10-22(11-13-24)8-9-23-14-31(15-23)16-35(17-31)29(37)38-30(5,6)7/h10-13,19,23H,14-17H2,1-7H3
InChIKeyVATVULZNXBTKMB-UHFFFAOYSA-N
MW541.72 g/mol
LogP6.16
Rot. Bonds1

About tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 176992985) has the molecular formula C31H35N5O2S and a molecular weight of 541.72 g/mol. Its IUPAC name is tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID176992985
Molecular FormulaC31H35N5O2S
Molecular Weight541.72 g/mol
Exact Mass541.25
IUPAC Nametert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1sc2c(c1C)C(c1ccc(C#CC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)cc1)=NC(C)c1nnc(C)n1-2
InChIInChI=1S/C31H35N5O2S/c1-18-20(3)39-28-25(18)26(32-19(2)27-34-33-21(4)36(27)28)24-12-10-22(11-13-24)8-9-23-14-31(15-23)16-35(17-31)29(37)38-30(5,6)7/h10-13,19,23H,14-17H2,1-7H3
InChIKeyVATVULZNXBTKMB-UHFFFAOYSA-N
XLogP6.16
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 177266530
tert-butyl 2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 177319635
ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070844
tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-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 146479250
tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate
CID 171070793
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
CID 146479098
tert-butyl 2-[(9S)-7-[4-(3-acetamidoprop-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 146478897
2-phenoxy-1-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 177319083
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
tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171070921
tert-butyl 2-[(9S)-7-(4-aminophenyl)-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 139482487
(4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone
CID 177319407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 176992985) is tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1sc2c(c1C)C(c1ccc(C#CC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)cc1)=NC(C)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is VATVULZNXBTKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2S/c1-18-20(3)39-28-25(18)26(32-19(2)27-34-33-21(4)36(27)28)24-12-10-22(11-13-24)8-9-23-14-31(15-23)16-35(17-31)29(37)38-30(5,6)7/h10-13,19,23H,14-17H2,1-7H3.
What are the key properties of tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 541.72 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 176992985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).