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

C29H25ClN4O2 — CID 86766905

IUPAC4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
SMILESCOc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C29H25ClN4O2/c1-17(2)33-27-25(32-28(33)22-7-5-6-8-24(22)36-4)29(35)34(23-15-21(30)14-9-18(23)3)26(27)20-12-10-19(16-31)11-13-20/h5-15,17,26H,1-4H3
InChIKeyNRKWZUWZDDWWOK-UHFFFAOYSA-N
MW497.00 g/mol
LogP6.72
Rot. Bonds5

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

4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (PubChem CID 86766905) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
PubChem CID86766905
Molecular FormulaC29H25ClN4O2
Molecular Weight497.00 g/mol
Exact Mass496.17
IUPAC Name4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
SMILESCOc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C29H25ClN4O2/c1-17(2)33-27-25(32-28(33)22-7-5-6-8-24(22)36-4)29(35)34(23-15-21(30)14-9-18(23)3)26(27)20-12-10-19(16-31)11-13-20/h5-15,17,26H,1-4H3
InChIKeyNRKWZUWZDDWWOK-UHFFFAOYSA-N
XLogP6.72
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The IUPAC name of 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (CID 86766905) is 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The InChIKey is NRKWZUWZDDWWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2/c1-17(2)33-27-25(32-28(33)22-7-5-6-8-24(22)36-4)29(35)34(23-15-21(30)14-9-18(23)3)26(27)20-12-10-19(16-31)11-13-20/h5-15,17,26H,1-4H3.
What are the key properties of 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile has a molecular weight of 497.00 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is sourced from PubChem (CID 86766905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).