[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid

C26H26BCl2N3O4 — CID 166561724

About [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid

[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid (PubChem CID 166561724) has the molecular formula C26H26BCl2N3O4 and a molecular weight of 526.23 g/mol. Its IUPAC name is [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid
• PubChem CID: 166561724
• Molecular Formula: C26H26BCl2N3O4
• Molecular Weight: 526.23 g/mol
• Exact Mass: 525.14
• IUPAC Name: [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(B(O)O)c3Cl)c2Cl)cc2c1[C@@H](NC[C@@H]1CCC(=O)N1)CC2
• InChI: InChI=1S/C26H26BCl2N3O4/c1-36-26-23-14(8-10-20(23)30-13-15-9-11-22(33)31-15)12-21(32-26)18-6-2-4-16(24(18)28)17-5-3-7-19(25(17)29)27(34)35/h2-7,12,15,20,30,34-35H,8-11,13H2,1H3,(H,31,33)/t15-,20-/m0/s1
• InChIKey: RHQYYRKJHRBDLQ-YWZLYKJASA-N
• XLogP: 3.27
• TPSA: 103.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.23
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid?

The IUPAC name of [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid (CID 166561724) is [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid.

What is the SMILES notation for [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid?

The canonical SMILES for [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid is COc1nc(-c2cccc(-c3cccc(B(O)O)c3Cl)c2Cl)cc2c1[C@@H](NC[C@@H]1CCC(=O)N1)CC2.

What is the InChIKey of [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid?

The InChIKey is RHQYYRKJHRBDLQ-YWZLYKJASA-N. The full InChI is InChI=1S/C26H26BCl2N3O4/c1-36-26-23-14(8-10-20(23)30-13-15-9-11-22(33)31-15)12-21(32-26)18-6-2-4-16(24(18)28)17-5-3-7-19(25(17)29)27(34)35/h2-7,12,15,20,30,34-35H,8-11,13H2,1H3,(H,31,33)/t15-,20-/m0/s1.

What are the key properties of [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid?

[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid has a molecular weight of 526.23 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 166561724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).