N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide

C29H18N6O3 — CID 108769497

IUPACN-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCc1cc(-n2ncc(C#N)c2NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccccc12
InChIInChI=1S/C29H18N6O3/c1-17-14-25(32-24-9-5-4-6-21(17)24)35-26(19(15-30)16-31-35)33-27(36)18-10-12-20(13-11-18)34-28(37)22-7-2-3-8-23(22)29(34)38/h2-14,16H,1H3,(H,33,36)
InChIKeyCBJGKWGIDJUXQU-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.65
Rot. Bonds4

About N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide

N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 108769497) has the molecular formula C29H18N6O3 and a molecular weight of 498.50 g/mol. Its IUPAC name is N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID108769497
Molecular FormulaC29H18N6O3
Molecular Weight498.50 g/mol
Exact Mass498.14
IUPAC NameN-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCc1cc(-n2ncc(C#N)c2NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccccc12
InChIInChI=1S/C29H18N6O3/c1-17-14-25(32-24-9-5-4-6-21(17)24)35-26(19(15-30)16-31-35)33-27(36)18-10-12-20(13-11-18)34-28(37)22-7-2-3-8-23(22)29(34)38/h2-14,16H,1H3,(H,33,36)
InChIKeyCBJGKWGIDJUXQU-UHFFFAOYSA-N
XLogP4.65
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide (CID 108769497) is N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide is Cc1cc(-n2ncc(C#N)c2NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccccc12.
What is the InChIKey of N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is CBJGKWGIDJUXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6O3/c1-17-14-25(32-24-9-5-4-6-21(17)24)35-26(19(15-30)16-31-35)33-27(36)18-10-12-20(13-11-18)34-28(37)22-7-2-3-8-23(22)29(34)38/h2-14,16H,1H3,(H,33,36).
What are the key properties of N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide?
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 498.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 108769497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).