5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide

C39H41Cl2N7O4 — CID 171490432

About 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide

5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 171490432) has the molecular formula C39H41Cl2N7O4 and a molecular weight of 742.71 g/mol. Its IUPAC name is 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide
• PubChem CID: 171490432
• Molecular Formula: C39H41Cl2N7O4
• Molecular Weight: 742.71 g/mol
• Exact Mass: 741.26
• IUPAC Name: 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC5CC6(C5)CN(C(C)=O)C6)cn4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H41Cl2N7O4/c1-23(49)48-21-39(22-48)15-28(16-39)44-17-24-6-10-32(45-18-24)38(51)47-31-5-3-4-29(35(31)40)30-12-13-43-37(36(30)41)25-7-8-26(33(14-25)52-2)19-42-20-27-9-11-34(50)46-27/h3-8,10,12-14,18,27-28,42,44H,9,11,15-17,19-22H2,1-2H3,(H,46,50)(H,47,51)/t27-/m0/s1
• InChIKey: NVDWVNIBDINUNC-MHZLTWQESA-N
• XLogP: 5.85
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.71
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide (CID 171490432) is 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC5CC6(C5)CN(C(C)=O)C6)cn4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide?

The InChIKey is NVDWVNIBDINUNC-MHZLTWQESA-N. The full InChI is InChI=1S/C39H41Cl2N7O4/c1-23(49)48-21-39(22-48)15-28(16-39)44-17-24-6-10-32(45-18-24)38(51)47-31-5-3-4-29(35(31)40)30-12-13-43-37(36(30)41)25-7-8-26(33(14-25)52-2)19-42-20-27-9-11-34(50)46-27/h3-8,10,12-14,18,27-28,42,44H,9,11,15-17,19-22H2,1-2H3,(H,46,50)(H,47,51)/t27-/m0/s1.

What are the key properties of 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide?

5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 742.71 g/mol, XLogP of 5.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 171490432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).