methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate

C38H32ClN7O5 — CID 175103818

About methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate

methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate (PubChem CID 175103818) has the molecular formula C38H32ClN7O5 and a molecular weight of 702.17 g/mol. Its IUPAC name is methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate
• PubChem CID: 175103818
• Molecular Formula: C38H32ClN7O5
• Molecular Weight: 702.17 g/mol
• Exact Mass: 701.22
• IUPAC Name: methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate
• SMILES: COC(=O)c1ccn(Cc2nc3cc(/C=C/c4nccc(-c5cccc(NC(=O)c6ccc(CNCCO)cn6)c5C)c4C#N)cc(Cl)c3o2)c1
• InChI: InChI=1S/C38H32ClN7O5/c1-23-27(4-3-5-31(23)45-37(48)33-9-7-25(20-43-33)19-41-13-15-47)28-10-12-42-32(29(28)18-40)8-6-24-16-30(39)36-34(17-24)44-35(51-36)22-46-14-11-26(21-46)38(49)50-2/h3-12,14,16-17,20-21,41,47H,13,15,19,22H2,1-2H3,(H,45,48)/b8-6+
• InChIKey: NSBJXOZVVXHKMT-SOFGYWHQSA-N
• XLogP: 6.26
• TPSA: 168.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.17
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate?

The IUPAC name of methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate (CID 175103818) is methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate.

What is the SMILES notation for methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate?

The canonical SMILES for methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate is COC(=O)c1ccn(Cc2nc3cc(/C=C/c4nccc(-c5cccc(NC(=O)c6ccc(CNCCO)cn6)c5C)c4C#N)cc(Cl)c3o2)c1.

What is the InChIKey of methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate?

The InChIKey is NSBJXOZVVXHKMT-SOFGYWHQSA-N. The full InChI is InChI=1S/C38H32ClN7O5/c1-23-27(4-3-5-31(23)45-37(48)33-9-7-25(20-43-33)19-41-13-15-47)28-10-12-42-32(29(28)18-40)8-6-24-16-30(39)36-34(17-24)44-35(51-36)22-46-14-11-26(21-46)38(49)50-2/h3-12,14,16-17,20-21,41,47H,13,15,19,22H2,1-2H3,(H,45,48)/b8-6+.

What are the key properties of methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate?

methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate has a molecular weight of 702.17 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[7-chloro-5-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 175103818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).