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

IUPACmethyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4N)cn3)[nH]c2C)cc1
InChIInChI=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)
InChIKeyZYEUBSWYHCHLLH-UHFFFAOYSA-N
MW502.02 g/mol
LogP6.79
Rot. Bonds7

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 Namemethyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate
PubChem CID140799789
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC Namemethyl N-[4-[2-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-cyclopropylethyl]-5-methyl-1H-imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4N)cn3)[nH]c2C)cc1
InChIInChI=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)
InChIKeyZYEUBSWYHCHLLH-UHFFFAOYSA-N
XLogP6.79
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).