methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate

C28H28ClN5O2 — CID 140799789

About methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 140799789) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 140799789
• Molecular Formula: C28H28ClN5O2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.19
• IUPAC Name: methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4N)cn3)[nH]c2C)cc1
• InChI: InChI=1S/C28H28ClN5O2/c1-16-26(18-5-9-21(10-6-18)33-28(35)36-2)34-27(32-16)23(13-17-3-4-17)25-12-7-19(15-31-25)22-14-20(29)8-11-24(22)30/h5-12,14-15,17,23H,3-4,13,30H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: ZYEUBSWYHCHLLH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 105.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate (CID 140799789) is methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4N)cn3)[nH]c2C)cc1.

What is the InChIKey of methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is ZYEUBSWYHCHLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-16-26(18-5-9-21(10-6-18)33-28(35)36-2)34-27(32-16)23(13-17-3-4-17)25-12-7-19(15-31-25)22-14-20(29)8-11-24(22)30/h5-12,14-15,17,23H,3-4,13,30H2,1-2H3,(H,32,34)(H,33,35).

What are the key properties of methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate?

methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 502.02 g/mol, XLogP of 6.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 140799789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).