N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide

C48H70ClN9O4S — CID 171070909

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171070909) has the molecular formula C48H70ClN9O4S and a molecular weight of 904.67 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 171070909
• Molecular Formula: C48H70ClN9O4S
• Molecular Weight: 904.67 g/mol
• Exact Mass: 903.50
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• SMILES: COCC[C@@H]1N=C(c2ccc(CCCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)cc2)C2C(C)C(C)SC2N2C(C)NNC12
• InChI: InChI=1S/C48H70ClN9O4S/c1-28-29(2)63-43-39(28)40(53-38(19-23-60-8)41-56-55-30(3)58(41)43)32-13-11-31(12-14-32)10-9-22-61-35-17-20-57(21-18-35)46-51-26-34(27-52-46)42(59)54-44-47(4,5)45(48(44,6)7)62-36-16-15-33(25-50)37(49)24-36/h11-16,24,28-30,34-35,38-39,41,43-46,51-52,55-56H,9-10,17-23,26-27H2,1-8H3,(H,54,59)/t28?,29?,30?,34?,38-,39?,41?,43?,44?,45?,46?/m0/s1
• InChIKey: AZDOORWKEIVCJE-KTIUALCOSA-N
• XLogP: 5.72
• TPSA: 147.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.67
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171070909) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide is COCC[C@@H]1N=C(c2ccc(CCCOC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)cc2)C2C(C)C(C)SC2N2C(C)NNC12.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The InChIKey is AZDOORWKEIVCJE-KTIUALCOSA-N. The full InChI is InChI=1S/C48H70ClN9O4S/c1-28-29(2)63-43-39(28)40(53-38(19-23-60-8)41-56-55-30(3)58(41)43)32-13-11-31(12-14-32)10-9-22-61-35-17-20-57(21-18-35)46-51-26-34(27-52-46)42(59)54-44-47(4,5)45(48(44,6)7)62-36-16-15-33(25-50)37(49)24-36/h11-16,24,28-30,34-35,38-39,41,43-46,51-52,55-56H,9-10,17-23,26-27H2,1-8H3,(H,54,59)/t28?,29?,30?,34?,38-,39?,41?,43?,44?,45?,46?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 904.67 g/mol, XLogP of 5.72, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[4-[(9S)-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]propoxy]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171070909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).