6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide

C48H75ClN10O2S — CID 171071258

About 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide

6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide (PubChem CID 171071258) has the molecular formula C48H75ClN10O2S and a molecular weight of 891.72 g/mol. Its IUPAC name is 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide
• PubChem CID: 171071258
• Molecular Formula: C48H75ClN10O2S
• Molecular Weight: 891.72 g/mol
• Exact Mass: 890.55
• IUPAC Name: 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide
• SMILES: CCC(C)C1CC(CCCC2CCCN(C3CCC(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)NN3)CC2)N=CC1C1=N[C@@H](C)C2NNC(C)N2C2SC(C)C(C)C12
• InChI: InChI=1S/C48H75ClN10O2S/c1-7-28(2)39-24-36(51-27-40(39)45-44-29(3)31(5)62-48(44)59-32(6)54-57-46(59)30(4)52-45)12-8-10-33-11-9-22-58(23-21-33)43-20-19-42(55-56-43)47(60)53-35-14-17-37(18-15-35)61-38-16-13-34(26-50)41(49)25-38/h13,16,25,27-33,35-37,39-40,42-44,46,48,54-57H,7-12,14-15,17-24H2,1-6H3,(H,53,60)/t28?,29?,30-,31?,32?,33?,35?,36?,37?,39?,40?,42?,43?,44?,46?,48?/m0/s1
• InChIKey: GPPQTZYXJAOMLG-FZCBQKJISA-N
• XLogP: 7.63
• TPSA: 141.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.72
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide?

The IUPAC name of 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide (CID 171071258) is 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide?

The canonical SMILES for 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide is CCC(C)C1CC(CCCC2CCCN(C3CCC(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)NN3)CC2)N=CC1C1=N[C@@H](C)C2NNC(C)N2C2SC(C)C(C)C12.

What is the InChIKey of 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide?

The InChIKey is GPPQTZYXJAOMLG-FZCBQKJISA-N. The full InChI is InChI=1S/C48H75ClN10O2S/c1-7-28(2)39-24-36(51-27-40(39)45-44-29(3)31(5)62-48(44)59-32(6)54-57-46(59)30(4)52-45)12-8-10-33-11-9-22-58(23-21-33)43-20-19-42(55-56-43)47(60)53-35-14-17-37(18-15-35)61-38-16-13-34(26-50)41(49)25-38/h13,16,25,27-33,35-37,39-40,42-44,46,48,54-57H,7-12,14-15,17-24H2,1-6H3,(H,53,60)/t28?,29?,30-,31?,32?,33?,35?,36?,37?,39?,40?,42?,43?,44?,46?,48?/m0/s1.

What are the key properties of 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide?

6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide has a molecular weight of 891.72 g/mol, XLogP of 7.63, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide is sourced from PubChem (CID 171071258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).