methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C35H39N9O4 — CID 67949498

About methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 67949498) has the molecular formula C35H39N9O4 and a molecular weight of 649.76 g/mol. Its IUPAC name is methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 67949498
• Molecular Formula: C35H39N9O4
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.31
• IUPAC Name: methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4nn3)cc2[nH]1)C1CCOCC1
• InChI: InChI=1S/C35H39N9O4/c1-47-35(46)41-31(20-10-14-48-15-11-20)34(45)44-13-3-5-30(44)33-38-24-9-8-22(18-28(24)39-33)26-16-21-6-7-23(17-27(21)43-42-26)29-19-37-32(40-29)25-4-2-12-36-25/h6-9,16-20,25,30-31,36H,2-5,10-15H2,1H3,(H,37,40)(H,38,39)(H,41,46)/t25-,30-,31-/m0/s1
• InChIKey: URVYCOGZMOMLFC-YYXXCONNSA-N
• XLogP: 4.80
• TPSA: 163.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 67949498) is methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4nn3)cc2[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is URVYCOGZMOMLFC-YYXXCONNSA-N. The full InChI is InChI=1S/C35H39N9O4/c1-47-35(46)41-31(20-10-14-48-15-11-20)34(45)44-13-3-5-30(44)33-38-24-9-8-22(18-28(24)39-33)26-16-21-6-7-23(17-27(21)43-42-26)29-19-37-32(40-29)25-4-2-12-36-25/h6-9,16-20,25,30-31,36H,2-5,10-15H2,1H3,(H,37,40)(H,38,39)(H,41,46)/t25-,30-,31-/m0/s1.

What are the key properties of methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 649.76 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[6-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 67949498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).