N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)

C169H142Cl3FN24O18S3 — CID 161204645

About N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)

N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) (PubChem CID 161204645) has the molecular formula C169H142Cl3FN24O18S3 and a molecular weight of 3018.70 g/mol. Its IUPAC name is N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide).

Molecular Properties

• Compound Name: N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)
• PubChem CID: 161204645
• Molecular Formula: C169H142Cl3FN24O18S3
• Molecular Weight: 3018.70 g/mol
• Exact Mass: 3014.91
• IUPAC Name: N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)
• SMILES: CC1(C(=O)Nc2nc(-c3cccc4c(F)cccc34)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.COc1ccc(NC(=O)c2cccc(-c3cnc(NC(=O)C4(C)CC5(C)C(=O)NC4c4ccccc45)[nH]3)c2)cc1Cl.COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)NC4c4ccccc45)n3)c2)cc1Cl.COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)NC4c4ccccc45)n3)c2)cc1Cl
• InChI: InChI=1S/C31H28ClN5O4.2C30H25ClN4O4S.C26H20FN3O2S.2C26H22N4O2/c1-30-16-31(2,25(36-27(30)39)20-9-4-5-10-21(20)30)28(40)37-29-33-15-23(35-29)17-7-6-8-18(13-17)26(38)34-19-11-12-24(41-3)22(32)14-19;2*1-30(14-21-19-8-3-4-9-20(19)25(30)34-27(21)37)28(38)35-29-33-23(15-40-29)16-6-5-7-17(12-16)26(36)32-18-10-11-24(39-2)22(31)13-18;1-26(12-19-15-6-2-3-7-18(15)22(26)29-23(19)31)24(32)30-25-28-21(13-33-25)17-10-4-9-16-14(17)8-5-11-20(16)27;2*1-26(13-20-17-10-4-5-11-19(17)22(26)29-23(20)31)24(32)30-25-27-14-21(28-25)18-12-6-8-15-7-2-3-9-16(15)18/h4-15,25H,16H2,1-3H3,(H,34,38)(H,36,39)(H2,33,35,37,40);2*3-13,15,21,25H,14H2,1-2H3,(H,32,36)(H,34,37)(H,33,35,38);2-11,13,19,22H,12H2,1H3,(H,29,31)(H,28,30,32);2*2-12,14,20,22H,13H2,1H3,(H,29,31)(H2,27,28,30,32)
• InChIKey: UVKXSDDSTCDOQQ-UHFFFAOYSA-N
• XLogP: 32.00
• TPSA: 588.90 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3018.70
LogP ≤ 5	32.00
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)?

The IUPAC name of N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) (CID 161204645) is N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide).

What is the SMILES notation for N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)?

The canonical SMILES for N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) is CC1(C(=O)Nc2nc(-c3cccc4c(F)cccc34)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.COc1ccc(NC(=O)c2cccc(-c3cnc(NC(=O)C4(C)CC5(C)C(=O)NC4c4ccccc45)[nH]3)c2)cc1Cl.COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)NC4c4ccccc45)n3)c2)cc1Cl.COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)NC4c4ccccc45)n3)c2)cc1Cl.

What is the InChIKey of N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)?

The InChIKey is UVKXSDDSTCDOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O4.2C30H25ClN4O4S.C26H20FN3O2S.2C26H22N4O2/c1-30-16-31(2,25(36-27(30)39)20-9-4-5-10-21(20)30)28(40)37-29-33-15-23(35-29)17-7-6-8-18(13-17)26(38)34-19-11-12-24(41-3)22(32)14-19;2*1-30(14-21-19-8-3-4-9-20(19)25(30)34-27(21)37)28(38)35-29-33-23(15-40-29)16-6-5-7-17(12-16)26(36)32-18-10-11-24(39-2)22(31)13-18;1-26(12-19-15-6-2-3-7-18(15)22(26)29-23(19)31)24(32)30-25-28-21(13-33-25)17-10-4-9-16-14(17)8-5-11-20(16)27;2*1-26(13-20-17-10-4-5-11-19(17)22(26)29-23(20)31)24(32)30-25-27-14-21(28-25)18-12-6-8-15-7-2-3-9-16(15)18/h4-15,25H,16H2,1-3H3,(H,34,38)(H,36,39)(H2,33,35,37,40);2*3-13,15,21,25H,14H2,1-2H3,(H,32,36)(H,34,37)(H,33,35,38);2-11,13,19,22H,12H2,1H3,(H,29,31)(H,28,30,32);2*2-12,14,20,22H,13H2,1H3,(H,29,31)(H2,27,28,30,32).

What are the key properties of N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)?

N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) has a molecular weight of 3018.70 g/mol, XLogP of 32.00, 27 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1H-imidazol-2-yl]-1,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);N-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) is sourced from PubChem (CID 161204645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).