[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

C40H39Cl2N7O5 — CID 174186955

About [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 174186955) has the molecular formula C40H39Cl2N7O5 and a molecular weight of 768.70 g/mol. Its IUPAC name is [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• PubChem CID: 174186955
• Molecular Formula: C40H39Cl2N7O5
• Molecular Weight: 768.70 g/mol
• Exact Mass: 767.24
• IUPAC Name: [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc5c(CN6CC7(CNC(=O)C7)C6)cn(C)c5n4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C40H39Cl2N7O5/c1-47-16-25(17-48-21-40(22-48)15-34(51)44-20-40)27-9-10-31(46-38(27)47)30-5-3-4-28(35(30)41)29-12-13-43-37(36(29)42)23-6-7-24(32(14-23)54-2)18-49(39(52)53)19-26-8-11-33(50)45-26/h3-7,9-10,12-14,16,26H,8,11,15,17-22H2,1-2H3,(H,44,51)(H,45,50)(H,52,53)/t26-/m0/s1
• InChIKey: OUDUTAHFPWDOQT-SANMLTNESA-N
• XLogP: 6.37
• TPSA: 141.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.70
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The IUPAC name of [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (CID 174186955) is [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

What is the SMILES notation for [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The canonical SMILES for [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is COc1cc(-c2nccc(-c3cccc(-c4ccc5c(CN6CC7(CNC(=O)C7)C6)cn(C)c5n4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)O.

What is the InChIKey of [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The InChIKey is OUDUTAHFPWDOQT-SANMLTNESA-N. The full InChI is InChI=1S/C40H39Cl2N7O5/c1-47-16-25(17-48-21-40(22-48)15-34(51)44-20-40)27-9-10-31(46-38(27)47)30-5-3-4-28(35(30)41)29-12-13-43-37(36(29)42)23-6-7-24(32(14-23)54-2)18-49(39(52)53)19-26-8-11-33(50)45-26/h3-7,9-10,12-14,16,26H,8,11,15,17-22H2,1-2H3,(H,44,51)(H,45,50)(H,52,53)/t26-/m0/s1.

What are the key properties of [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 768.70 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 174186955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).