methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride

C39H39ClN8O3 — CID 140594600

About methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride

methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride (PubChem CID 140594600) has the molecular formula C39H39ClN8O3 and a molecular weight of 703.25 g/mol. Its IUPAC name is methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride
• PubChem CID: 140594600
• Molecular Formula: C39H39ClN8O3
• Molecular Weight: 703.25 g/mol
• Exact Mass: 702.28
• IUPAC Name: methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride
• SMILES: COC(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](c1ncc(-c2ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)cc2)[nH]1)C3.Cl
• InChI: InChI=1S/C39H38N8O3.ClH/c1-50-39(49)46-30-13-8-24-14-16-47-21-27(18-34(48)35(30)36(24)47)37-41-19-32(44-37)23-6-4-22(5-7-23)28-11-9-25-17-26(10-12-29(25)43-28)33-20-42-38(45-33)31-3-2-15-40-31;/h4-7,9-12,14,16-17,19-20,27,30-31,35,40H,2-3,8,13,15,18,21H2,1H3,(H,41,44)(H,42,45)(H,46,49);1H/t27-,30-,31-,35?;/m0./s1
• InChIKey: XSKRJBWFDHGSTC-LJMZRODFSA-N
• XLogP: 6.84
• TPSA: 142.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.25
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride?

The IUPAC name of methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride (CID 140594600) is methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride.

What is the SMILES notation for methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride?

The canonical SMILES for methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride is COC(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](c1ncc(-c2ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)cc2)[nH]1)C3.Cl.

What is the InChIKey of methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride?

The InChIKey is XSKRJBWFDHGSTC-LJMZRODFSA-N. The full InChI is InChI=1S/C39H38N8O3.ClH/c1-50-39(49)46-30-13-8-24-14-16-47-21-27(18-34(48)35(30)36(24)47)37-41-19-32(44-37)23-6-4-22(5-7-23)28-11-9-25-17-26(10-12-29(25)43-28)33-20-42-38(45-33)31-3-2-15-40-31;/h4-7,9-12,14,16-17,19-20,27,30-31,35,40H,2-3,8,13,15,18,21H2,1H3,(H,41,44)(H,42,45)(H,46,49);1H/t27-,30-,31-,35?;/m0./s1.

What are the key properties of methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride?

methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride has a molecular weight of 703.25 g/mol, XLogP of 6.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride is sourced from PubChem (CID 140594600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).