N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C51H49ClN6O5S — CID 164784759

IUPACN-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(CCC6N=C(c7ccc(Cl)cc7)c7c(sc(C)c7C)-n7c(C)nnc76)CC5)cc4O)cc3)ccc2OC)c1
InChIInChI=1S/C51H49ClN6O5S/c1-30-31(2)64-51-47(30)48(34-9-14-37(52)15-10-34)54-44(49-56-55-32(3)58(49)51)23-26-57-24-21-39(22-25-57)63-41-18-19-42(45(59)29-41)33-11-16-38(17-12-33)53-50(60)36-13-20-46(62-5)43(28-36)35-7-6-8-40(27-35)61-4/h6-20,27-29,39,44,59H,21-26H2,1-5H3,(H,53,60)
InChIKeyBFLVIPILHAWTIW-UHFFFAOYSA-N
MW893.51 g/mol
LogP11.04
Rot. Bonds12

About N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 164784759) has the molecular formula C51H49ClN6O5S and a molecular weight of 893.51 g/mol. Its IUPAC name is N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID164784759
Molecular FormulaC51H49ClN6O5S
Molecular Weight893.51 g/mol
Exact Mass892.32
IUPAC NameN-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(CCC6N=C(c7ccc(Cl)cc7)c7c(sc(C)c7C)-n7c(C)nnc76)CC5)cc4O)cc3)ccc2OC)c1
InChIInChI=1S/C51H49ClN6O5S/c1-30-31(2)64-51-47(30)48(34-9-14-37(52)15-10-34)54-44(49-56-55-32(3)58(49)51)23-26-57-24-21-39(22-25-57)63-41-18-19-42(45(59)29-41)33-11-16-38(17-12-33)53-50(60)36-13-20-46(62-5)43(28-36)35-7-6-8-40(27-35)61-4/h6-20,27-29,39,44,59H,21-26H2,1-5H3,(H,53,60)
InChIKeyBFLVIPILHAWTIW-UHFFFAOYSA-N
XLogP11.04
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.51
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide with MolForge

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Related Compounds

4-methoxy-N-[4-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-methoxyphenyl)benzamide
CID 118063377
N-[4-[4-(1-formylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 167018948
N-[3-acetamido-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118063348
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide
CID 154688520
4-methoxy-3-(3-methoxyphenyl)-N-[4-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063067
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide
CID 156823826
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-(4-methylpiperazin-1-yl)butan-2-one
CID 159114850
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(cyclobutylmethyl)acetamide
CID 131977792
N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 155206061
methyl 2-[(9S)-7-[4-(4-methoxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91161218
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 124581723
N-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 54756078

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 164784759) is N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(CCC6N=C(c7ccc(Cl)cc7)c7c(sc(C)c7C)-n7c(C)nnc76)CC5)cc4O)cc3)ccc2OC)c1.
What is the InChIKey of N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is BFLVIPILHAWTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49ClN6O5S/c1-30-31(2)64-51-47(30)48(34-9-14-37(52)15-10-34)54-44(49-56-55-32(3)58(49)51)23-26-57-24-21-39(22-25-57)63-41-18-19-42(45(59)29-41)33-11-16-38(17-12-33)53-50(60)36-13-20-46(62-5)43(28-36)35-7-6-8-40(27-35)61-4/h6-20,27-29,39,44,59H,21-26H2,1-5H3,(H,53,60).
What are the key properties of N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 893.51 g/mol, XLogP of 11.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 164784759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).