N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide

C33H28Cl2N4O5 — CID 135148192

About N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide

N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 135148192) has the molecular formula C33H28Cl2N4O5 and a molecular weight of 631.52 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 135148192
• Molecular Formula: C33H28Cl2N4O5
• Molecular Weight: 631.52 g/mol
• Exact Mass: 630.14
• IUPAC Name: N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide
• SMILES: Cc1c(-c2nc3cc(CN4CCC(O)C4)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2cc(C=O)cn(C)c2=O)c1Cl
• InChI: InChI=1S/C33H28Cl2N4O5/c1-18-22(24-7-4-8-27(29(24)35)36-31(42)25-11-20(17-40)14-38(2)33(25)43)5-3-6-23(18)32-37-28-13-19(12-26(34)30(28)44-32)15-39-10-9-21(41)16-39/h3-8,11-14,17,21,41H,9-10,15-16H2,1-2H3,(H,36,42)
• InChIKey: OHQRLDRJEHCHEJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 117.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide (CID 135148192) is N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide is Cc1c(-c2nc3cc(CN4CCC(O)C4)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2cc(C=O)cn(C)c2=O)c1Cl.

What is the InChIKey of N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is OHQRLDRJEHCHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O5/c1-18-22(24-7-4-8-27(29(24)35)36-31(42)25-11-20(17-40)14-38(2)33(25)43)5-3-6-23(18)32-37-28-13-19(12-26(34)30(28)44-32)15-39-10-9-21(41)16-39/h3-8,11-14,17,21,41H,9-10,15-16H2,1-2H3,(H,36,42).

What are the key properties of N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide?

N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 631.52 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 135148192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).