N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide

C47H66ClN11O3S — CID 171071645

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide (PubChem CID 171071645) has the molecular formula C47H66ClN11O3S and a molecular weight of 900.64 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide
• PubChem CID: 171071645
• Molecular Formula: C47H66ClN11O3S
• Molecular Weight: 900.64 g/mol
• Exact Mass: 899.48
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide
• SMILES: CC1SC2C(C(c3ccc(CC4CN([C@@H]5CCN(C6CCC(C(=O)NC7CCC(Oc8ccc(C#N)c(Cl)c8)CC7)NN6)C5)C4)cc3)=N[C@@H](CC3NCCO3)C3NNC(C)N23)C1C
• InChI: InChI=1S/C47H66ClN11O3S/c1-27-28(2)63-47-43(27)44(52-40(22-42-50-17-19-61-42)45-56-53-29(3)59(45)47)32-6-4-30(5-7-32)20-31-24-58(25-31)35-16-18-57(26-35)41-15-14-39(54-55-41)46(60)51-34-9-12-36(13-10-34)62-37-11-8-33(23-49)38(48)21-37/h4-8,11,21,27-29,31,34-36,39-43,45,47,50,53-56H,9-10,12-20,22,24-26H2,1-3H3,(H,51,60)/t27?,28?,29?,34?,35-,36?,39?,40+,41?,42?,43?,45?,47?/m1/s1
• InChIKey: NREOQCZIMWGWRF-SFLYJXNJSA-N
• XLogP: 4.15
• TPSA: 153.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide (CID 171071645) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide is CC1SC2C(C(c3ccc(CC4CN([C@@H]5CCN(C6CCC(C(=O)NC7CCC(Oc8ccc(C#N)c(Cl)c8)CC7)NN6)C5)C4)cc3)=N[C@@H](CC3NCCO3)C3NNC(C)N23)C1C.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide?

The InChIKey is NREOQCZIMWGWRF-SFLYJXNJSA-N. The full InChI is InChI=1S/C47H66ClN11O3S/c1-27-28(2)63-47-43(27)44(52-40(22-42-50-17-19-61-42)45-56-53-29(3)59(45)47)32-6-4-30(5-7-32)20-31-24-58(25-31)35-16-18-57(26-35)41-15-14-39(54-55-41)46(60)51-34-9-12-36(13-10-34)62-37-11-8-33(23-49)38(48)21-37/h4-8,11,21,27-29,31,34-36,39-43,45,47,50,53-56H,9-10,12-20,22,24-26H2,1-3H3,(H,51,60)/t27?,28?,29?,34?,35-,36?,39?,40+,41?,42?,43?,45?,47?/m1/s1.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide has a molecular weight of 900.64 g/mol, XLogP of 4.15, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3R)-3-[3-[[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]phenyl]methyl]azetidin-1-yl]pyrrolidin-1-yl]diazinane-3-carboxamide is sourced from PubChem (CID 171071645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).