tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C29H32N4O3S — CID 141467840

About tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 141467840) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 141467840
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CCN(c3ccc4c(c3)C(C)(C)c3[nH]c5cc(C#N)sc5c3C4=O)CC2)C1
• InChI: InChI=1S/C29H32N4O3S/c1-27(2,3)36-26(35)33-15-29(16-33)8-10-32(11-9-29)17-6-7-19-20(12-17)28(4,5)25-22(23(19)34)24-21(31-25)13-18(14-30)37-24/h6-7,12-13,31H,8-11,15-16H2,1-5H3
• InChIKey: DMPSWNUMDHBDPA-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 89.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 141467840) is tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ccc4c(c3)C(C)(C)c3[nH]c5cc(C#N)sc5c3C4=O)CC2)C1.

What is the InChIKey of tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is DMPSWNUMDHBDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-27(2,3)36-26(35)33-15-29(16-33)8-10-32(11-9-29)17-6-7-19-20(12-17)28(4,5)25-22(23(19)34)24-21(31-25)13-18(14-30)37-24/h6-7,12-13,31H,8-11,15-16H2,1-5H3.

What are the key properties of tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 516.67 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 141467840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).