N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide

C₅₀H₇₂ClN₁₁O₃S+2 — CID 171071054

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 171071054) has the molecular formula C₅₀H₇₂ClN₁₁O₃S+2 and a molecular weight of 942.72 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide
• PubChem CID: 171071054
• Molecular Formula: C₅₀H₇₂ClN₁₁O₃S+2
• Molecular Weight: 942.72 g/mol
• Exact Mass: 941.52
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide
• SMILES: CC1SC2C(C(c3ccc(N4CCCC(CN(C)C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5C)C4)cc3)=NC(CC3NCCO3)C3N=[N+]4C[N+]32C4C)C1C
• InChI: InChI=1S/C50H71ClN11O3S/c1-29-30(2)66-45-41(29)42(55-39(22-40-53-18-20-64-40)43-57-61-28-62(43,45)31(61)3)33-12-15-36(16-13-33)60-19-10-11-32(26-60)25-58(8)48-54-24-35(27-59(48)9)44(63)56-46-49(4,5)47(50(46,6)7)65-37-17-14-34(23-52)38(51)21-37/h12-17,21,29-32,35,39-41,43,45-48,53-54H,10-11,18-20,22,24-28H2,1-9H3/q+1/p+1
• InChIKey: JODWUUUIGGICNZ-UHFFFAOYSA-O
• XLogP: 5.95
• TPSA: 132.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.72
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide (CID 171071054) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide is CC1SC2C(C(c3ccc(N4CCCC(CN(C)C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5C)C4)cc3)=NC(CC3NCCO3)C3N=[N+]4C[N+]32C4C)C1C.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide?

The InChIKey is JODWUUUIGGICNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H71ClN11O3S/c1-29-30(2)66-45-41(29)42(55-39(22-40-53-18-20-64-40)43-57-61-28-62(43,45)31(61)3)33-12-15-36(16-13-33)60-19-10-11-32(26-60)25-58(8)48-54-24-35(27-59(48)9)44(63)56-46-49(4,5)47(50(46,6)7)65-37-17-14-34(23-52)38(51)21-37/h12-17,21,29-32,35,39-41,43,45-48,53-54H,10-11,18-20,22,24-28H2,1-9H3/q+1/p+1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 942.72 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-2-[methyl-[[1-[4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-8,11-diaza-1,12-diazoniatetracyclo[10.1.1.01,10.02,6]tetradeca-7,11-dien-7-yl]phenyl]piperidin-3-yl]methyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171071054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171071054 — identifiers, structure, computed properties (public domain)

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