tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid

C28H35ClN4O3 — CID 67402903

About tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid

tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid (PubChem CID 67402903) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid
• PubChem CID: 67402903
• Molecular Formula: C28H35ClN4O3
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.24
• IUPAC Name: tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid
• SMILES: CC(C)(C)N(CCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C(=O)O
• InChI: InChI=1S/C28H35ClN4O3/c1-28(2,3)32(27(35)36)17-7-16-31-15-6-8-22(31)19-33-26(34)24-10-5-4-9-23(24)25(30-33)18-20-11-13-21(29)14-12-20/h4-5,9-14,22H,6-8,15-19H2,1-3H3,(H,35,36)/t22-/m1/s1
• InChIKey: NWQHVEFAMABDHN-JOCHJYFZSA-N
• XLogP: 5.27
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid (CID 67402903) is tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid is CC(C)(C)N(CCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C(=O)O.

What is the InChIKey of tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid?

The InChIKey is NWQHVEFAMABDHN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-28(2,3)32(27(35)36)17-7-16-31-15-6-8-22(31)19-33-26(34)24-10-5-4-9-23(24)25(30-33)18-20-11-13-21(29)14-12-20/h4-5,9-14,22H,6-8,15-19H2,1-3H3,(H,35,36)/t22-/m1/s1.

What are the key properties of tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid?

tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid has a molecular weight of 511.07 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid is sourced from PubChem (CID 67402903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).