2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide

C31H30Cl2N4O3 — CID 86766955

IUPAC2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
InChIInChI=1S/C31H30Cl2N4O3/c1-17(2)36-29-27(35-30(36)23-14-19(15-26(38)34-4)7-13-25(23)40-5)31(39)37(24-16-22(33)10-6-18(24)3)28(29)20-8-11-21(32)12-9-20/h6-14,16-17,28H,15H2,1-5H3,(H,34,38)
InChIKeyXROKMIHRKYVNBF-UHFFFAOYSA-N
MW577.51 g/mol
LogP6.79
Rot. Bonds7

About 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide

2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide (PubChem CID 86766955) has the molecular formula C31H30Cl2N4O3 and a molecular weight of 577.51 g/mol. Its IUPAC name is 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide
PubChem CID86766955
Molecular FormulaC31H30Cl2N4O3
Molecular Weight577.51 g/mol
Exact Mass576.17
IUPAC Name2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
InChIInChI=1S/C31H30Cl2N4O3/c1-17(2)36-29-27(35-30(36)23-14-19(15-26(38)34-4)7-13-25(23)40-5)31(39)37(24-16-22(33)10-6-18(24)3)28(29)20-8-11-21(32)12-9-20/h6-14,16-17,28H,15H2,1-5H3,(H,34,38)
InChIKeyXROKMIHRKYVNBF-UHFFFAOYSA-N
XLogP6.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide?
The IUPAC name of 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide (CID 86766955) is 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide?
The canonical SMILES for 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide is CNC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1.
What is the InChIKey of 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide?
The InChIKey is XROKMIHRKYVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O3/c1-17(2)36-29-27(35-30(36)23-14-19(15-26(38)34-4)7-13-25(23)40-5)31(39)37(24-16-22(33)10-6-18(24)3)28(29)20-8-11-21(32)12-9-20/h6-14,16-17,28H,15H2,1-5H3,(H,34,38).
What are the key properties of 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide?
2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide has a molecular weight of 577.51 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide is sourced from PubChem (CID 86766955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).