N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C31H32ClN4O5- — CID 59908982

About N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 59908982) has the molecular formula C31H32ClN4O5- and a molecular weight of 576.07 g/mol. Its IUPAC name is N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

• Compound Name: N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
• PubChem CID: 59908982
• Molecular Formula: C31H32ClN4O5-
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.21
• IUPAC Name: N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
• SMILES: CC(C)(C)O/C([O-])=N/Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ncccc21
• InChI: InChI=1S/C31H33ClN4O5/c1-30(2,3)41-29(39)35-17-19-12-13-21(32)16-20(19)18-34-27(37)25-11-7-15-36(25)28(38)31(40)23-9-5-4-8-22(23)26-24(31)10-6-14-33-26/h4-6,8-10,12-14,16,25,40H,7,11,15,17-18H2,1-3H3,(H,34,37)(H,35,39)/p-1/t25-,31?/m0/s1
• InChIKey: PIRFLOIIZRASSI-ZGAORZAOSA-M
• XLogP: 3.29
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?

The IUPAC name of N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 59908982) is N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

What is the SMILES notation for N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?

The canonical SMILES for N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ncccc21.

What is the InChIKey of N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?

The InChIKey is PIRFLOIIZRASSI-ZGAORZAOSA-M. The full InChI is InChI=1S/C31H33ClN4O5/c1-30(2,3)41-29(39)35-17-19-12-13-21(32)16-20(19)18-34-27(37)25-11-7-15-36(25)28(38)31(40)23-9-5-4-8-22(23)26-24(31)10-6-14-33-26/h4-6,8-10,12-14,16,25,40H,7,11,15,17-18H2,1-3H3,(H,34,37)(H,35,39)/p-1/t25-,31?/m0/s1.

What are the key properties of N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?

N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 576.07 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 59908982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).