N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide

C48H76ClN11O3S — CID 171071330

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide (PubChem CID 171071330) has the molecular formula C48H76ClN11O3S and a molecular weight of 922.73 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide
• PubChem CID: 171071330
• Molecular Formula: C48H76ClN11O3S
• Molecular Weight: 922.73 g/mol
• Exact Mass: 921.55
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide
• SMILES: CC1=S(C)C2C(C1C)C(C1CCC(CC3CC4(CCCN(C5CCC(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)NN5)C4)C3)CN1)N[C@@H](CC1NCCO1)C1NNC(C)N12
• InChI: InChI=1S/C48H76ClN11O3S/c1-28-29(2)64(4)47-43(28)44(54-40(22-42-51-17-19-62-42)45-58-55-30(3)60(45)47)38-13-6-31(26-52-38)20-32-23-48(24-32)16-5-18-59(27-48)41-15-14-39(56-57-41)46(61)53-34-8-11-35(12-9-34)63-36-10-7-33(25-50)37(49)21-36/h7,10,21,28,30-32,34-35,38-45,47,51-52,54-58H,5-6,8-9,11-20,22-24,26-27H2,1-4H3,(H,53,61)/t28?,30?,31?,32?,34?,35?,38?,39?,40-,41?,42?,43?,44?,45?,47?,48?,64?/m0/s1
• InChIKey: NZDSYRPMIJCZPR-DSWKAPSVSA-N
• XLogP: 4.29
• TPSA: 162.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide (CID 171071330) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide is CC1=S(C)C2C(C1C)C(C1CCC(CC3CC4(CCCN(C5CCC(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)NN5)C4)C3)CN1)N[C@@H](CC1NCCO1)C1NNC(C)N12.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide?

The InChIKey is NZDSYRPMIJCZPR-DSWKAPSVSA-N. The full InChI is InChI=1S/C48H76ClN11O3S/c1-28-29(2)64(4)47-43(28)44(54-40(22-42-51-17-19-62-42)45-58-55-30(3)60(45)47)38-13-6-31(26-52-38)20-32-23-48(24-32)16-5-18-59(27-48)41-15-14-39(56-57-41)46(61)53-34-8-11-35(12-9-34)63-36-10-7-33(25-50)37(49)21-36/h7,10,21,28,30-32,34-35,38-45,47,51-52,54-58H,5-6,8-9,11-20,22-24,26-27H2,1-4H3,(H,53,61)/t28?,30?,31?,32?,34?,35?,38?,39?,40-,41?,42?,43?,44?,45?,47?,48?,64?/m0/s1.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide has a molecular weight of 922.73 g/mol, XLogP of 4.29, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide is sourced from PubChem (CID 171071330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).