methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C71H86BrN13O9 — CID 160963768

About methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160963768) has the molecular formula C71H86BrN13O9 and a molecular weight of 1345.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 160963768
• Molecular Formula: C71H86BrN13O9
• Molecular Weight: 1345.45 g/mol
• Exact Mass: 1343.59
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C6CCOCC6)[nH]5)ccc4n3)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(Br)ccc1-2)C(C)C
• InChI: InChI=1S/C48H57N9O6.C23H29BrN4O3/c1-27(2)41(55-48(61)62-4)46(59)57-21-7-11-40(57)45-52-37-9-5-8-30-24-31(12-15-34(30)43(37)54-45)35-16-13-32-25-33(14-17-36(32)51-35)38-26-49-44(53-38)39-10-6-20-56(39)47(60)42(50-28(3)58)29-18-22-63-23-19-29;1-13(2)19(27-23(30)31-3)22(29)28-11-5-8-18(28)21-25-17-7-4-6-14-12-15(24)9-10-16(14)20(17)26-21/h12-17,24-27,29,39-42H,5-11,18-23H2,1-4H3,(H,49,53)(H,50,58)(H,52,54)(H,55,61);9-10,12-13,18-19H,4-8,11H2,1-3H3,(H,25,26)(H,27,30)/t39-,40-,41-,42-;18-,19-/m00/s1
• InChIKey: SXIPJKPFRJIMGJ-YAWIWOANSA-N
• XLogP: 11.18
• TPSA: 274.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.45
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160963768) is methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C6CCOCC6)[nH]5)ccc4n3)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(Br)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SXIPJKPFRJIMGJ-YAWIWOANSA-N. The full InChI is InChI=1S/C48H57N9O6.C23H29BrN4O3/c1-27(2)41(55-48(61)62-4)46(59)57-21-7-11-40(57)45-52-37-9-5-8-30-24-31(12-15-34(30)43(37)54-45)35-16-13-32-25-33(14-17-36(32)51-35)38-26-49-44(53-38)39-10-6-20-56(39)47(60)42(50-28(3)58)29-18-22-63-23-19-29;1-13(2)19(27-23(30)31-3)22(29)28-11-5-8-18(28)21-25-17-7-4-6-14-12-15(24)9-10-16(14)20(17)26-21/h12-17,24-27,29,39-42H,5-11,18-23H2,1-4H3,(H,49,53)(H,50,58)(H,52,54)(H,55,61);9-10,12-13,18-19H,4-8,11H2,1-3H3,(H,25,26)(H,27,30)/t39-,40-,41-,42-;18-,19-/m00/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1345.45 g/mol, XLogP of 11.18, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[12-[6-[2-[(2S)-1-[(2S)-2-acetamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(12-bromo-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160963768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).