N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide

C₅₁H₈₆N₁₀O₄S — CID 177132404

About N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide

N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide (PubChem CID 177132404) has the molecular formula C₅₁H₈₆N₁₀O₄S and a molecular weight of 935.38 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 177132404
• Molecular Formula: C₅₁H₈₆N₁₀O₄S
• Molecular Weight: 935.38 g/mol
• Exact Mass: 934.66
• IUPAC Name: N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide
• SMILES: COC1CC(OC2C(C)(C)C(NC(=O)C3CNC(N4CCC5(CCC(C6CCC(C7=N[C@@H](CC8NCCO8)C8NNC(C)N8C8SC(C)C(C)C78)CC6)CC5)C4)NC3)C2(C)C)CCC1C#N
• InChI: InChI=1S/C51H86N10O4S/c1-29-30(2)66-45-41(29)42(56-38(24-40-53-20-22-64-40)43-59-58-31(3)61(43)45)34-11-9-32(10-12-34)33-15-17-51(18-16-33)19-21-60(28-51)48-54-26-36(27-55-48)44(62)57-46-49(4,5)47(50(46,6)7)65-37-14-13-35(25-52)39(23-37)63-8/h29-41,43,45-48,53-55,58-59H,9-24,26-28H2,1-8H3,(H,57,62)/t29?,30?,31?,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,43?,45?,46?,47?,48?,51?/m0/s1
• InChIKey: POOJVDLRYZASGE-MROLAHLBSA-N
• XLogP: 5.37
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.38
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide (CID 177132404) is N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide is COC1CC(OC2C(C)(C)C(NC(=O)C3CNC(N4CCC5(CCC(C6CCC(C7=N[C@@H](CC8NCCO8)C8NNC(C)N8C8SC(C)C(C)C78)CC6)CC5)C4)NC3)C2(C)C)CCC1C#N.

What is the InChIKey of N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide?

The InChIKey is POOJVDLRYZASGE-MROLAHLBSA-N. The full InChI is InChI=1S/C51H86N10O4S/c1-29-30(2)66-45-41(29)42(56-38(24-40-53-20-22-64-40)43-59-58-31(3)61(43)45)34-11-9-32(10-12-34)33-15-17-51(18-16-33)19-21-60(28-51)48-54-26-36(27-55-48)44(62)57-46-49(4,5)47(50(46,6)7)65-37-14-13-35(25-52)39(23-37)63-8/h29-41,43,45-48,53-55,58-59H,9-24,26-28H2,1-8H3,(H,57,62)/t29?,30?,31?,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,43?,45?,46?,47?,48?,51?/m0/s1.

What are the key properties of N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide?

N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 935.38 g/mol, XLogP of 5.37, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3-methoxycyclohexyl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]cyclohexyl]-2-azaspiro[4.5]decan-2-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 177132404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177132404 — identifiers, structure, computed properties (public domain)

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