N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide

C27H25N3O2 — CID 67990496

IUPACN-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
SMILESCc1ccc(Cn2ccc3cc(-c4cc(C(=O)NC5CC5)ccc4C)ccc3c2=O)cn1
InChIInChI=1S/C27H25N3O2/c1-17-3-6-22(26(31)29-23-8-9-23)14-25(17)20-7-10-24-21(13-20)11-12-30(27(24)32)16-19-5-4-18(2)28-15-19/h3-7,10-15,23H,8-9,16H2,1-2H3,(H,29,31)
InChIKeyDSXMDMNOPBNHMP-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.62
Rot. Bonds5

About N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide

N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide (PubChem CID 67990496) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
PubChem CID67990496
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC NameN-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
SMILESCc1ccc(Cn2ccc3cc(-c4cc(C(=O)NC5CC5)ccc4C)ccc3c2=O)cn1
InChIInChI=1S/C27H25N3O2/c1-17-3-6-22(26(31)29-23-8-9-23)14-25(17)20-7-10-24-21(13-20)11-12-30(27(24)32)16-19-5-4-18(2)28-15-19/h3-7,10-15,23H,8-9,16H2,1-2H3,(H,29,31)
InChIKeyDSXMDMNOPBNHMP-UHFFFAOYSA-N
XLogP4.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide
CID 25020456
3-(3-benzyl-4-oxoquinazolin-7-yl)-N-cyclopropyl-4-methylbenzamide
CID 11177317
3-[1-(4-chlorophenyl)phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848510
N-cyclopropyl-3-[2-[(dimethylamino)methyl]quinazolin-6-yl]-4-methylbenzamide
CID 71211058
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)-2-oxoquinazolin-6-yl]benzamide
CID 23658560
[1-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 69464228
4-(cyclopropylmethyl)-3-[2-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1-oxoisoquinolin-6-yl]benzamide
CID 68721537
3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 25020620
4-methyl-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 73437917
N-cyclopropyl-4-methyl-3-[2-[2-(propan-2-ylamino)ethylamino]quinazolin-6-yl]benzamide
CID 58829322
N-cyclopropyl-3-[1-(2-methoxyprop-2-enyl)indazol-5-yl]-4-methylbenzamide
CID 142855166
N-cyclopropyl-3-[2-[3-(dimethylamino)propyl]quinazolin-6-yl]-4-methylbenzamide
CID 58829067

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide (CID 67990496) is N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide is Cc1ccc(Cn2ccc3cc(-c4cc(C(=O)NC5CC5)ccc4C)ccc3c2=O)cn1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide?
The InChIKey is DSXMDMNOPBNHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-17-3-6-22(26(31)29-23-8-9-23)14-25(17)20-7-10-24-21(13-20)11-12-30(27(24)32)16-19-5-4-18(2)28-15-19/h3-7,10-15,23H,8-9,16H2,1-2H3,(H,29,31).
What are the key properties of N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide?
N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide has a molecular weight of 423.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide is sourced from PubChem (CID 67990496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).