N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide

C23H22N2O2 — CID 25020456

IUPACN-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide
SMILESC=CCn1ccc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc2c1=O
InChIInChI=1S/C23H22N2O2/c1-3-11-25-12-10-17-13-16(6-9-20(17)23(25)27)21-14-18(5-4-15(21)2)22(26)24-19-7-8-19/h3-6,9-10,12-14,19H,1,7-8,11H2,2H3,(H,24,26)
InChIKeyJVZZZBCIPTVCHD-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.06
Rot. Bonds5

About N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide

N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide (PubChem CID 25020456) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide
PubChem CID25020456
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC NameN-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide
SMILESC=CCn1ccc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc2c1=O
InChIInChI=1S/C23H22N2O2/c1-3-11-25-12-10-17-13-16(6-9-20(17)23(25)27)21-14-18(5-4-15(21)2)22(26)24-19-7-8-19/h3-6,9-10,12-14,19H,1,7-8,11H2,2H3,(H,24,26)
InChIKeyJVZZZBCIPTVCHD-UHFFFAOYSA-N
XLogP4.06
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
CID 67990496
3-(3-benzyl-4-oxoquinazolin-7-yl)-N-cyclopropyl-4-methylbenzamide
CID 11177317
N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
CID 67401860
N-cyclopropyl-4-methyl-3-[4-methyl-3-(methyliminomethyl)phenyl]benzamide
CID 142855177
3-[1-(4-chlorophenyl)phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848510
N-cyclopropyl-3-[1-(2-methoxyprop-2-enyl)indazol-5-yl]-4-methylbenzamide
CID 142855166
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)-2-oxoquinazolin-6-yl]benzamide
CID 23658560
N-cyclopropyl-3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-4-methylbenzamide
CID 156904443
N-cyclopropyl-3-[3-(4-fluorophenyl)-1H-indazol-6-yl]-4-methylbenzamide
CID 11660998
N-cyclopropyl-3-[2-[(dimethylamino)methyl]quinazolin-6-yl]-4-methylbenzamide
CID 71211058
3-[4-(acetamidomethyl)phenyl]-N-cyclopropyl-4-methylbenzamide;azane
CID 142826121
3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 25020620

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide (CID 25020456) is N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide is C=CCn1ccc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc2c1=O.
What is the InChIKey of N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide?
The InChIKey is JVZZZBCIPTVCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-3-11-25-12-10-17-13-16(6-9-20(17)23(25)27)21-14-18(5-4-15(21)2)22(26)24-19-7-8-19/h3-6,9-10,12-14,19H,1,7-8,11H2,2H3,(H,24,26).
What are the key properties of N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide?
N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide has a molecular weight of 358.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide is sourced from PubChem (CID 25020456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).