N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide

C29H35N3O4 — CID 11504102

IUPACN-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN(C)C3CCOCC3)cc2c1=O
InChIInChI=1S/C29H35N3O4/c1-20-4-5-22(28(33)30-23-7-8-23)18-27(20)32-14-10-21-6-9-25(19-26(21)29(32)34)36-15-3-13-31(2)24-11-16-35-17-12-24/h4-6,9-10,14,18-19,23-24H,3,7-8,11-13,15-17H2,1-2H3,(H,30,33)
InChIKeyJPGUCAZFLFYSHV-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.07
Rot. Bonds9

About N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide

N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide (PubChem CID 11504102) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide
PubChem CID11504102
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC NameN-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN(C)C3CCOCC3)cc2c1=O
InChIInChI=1S/C29H35N3O4/c1-20-4-5-22(28(33)30-23-7-8-23)18-27(20)32-14-10-21-6-9-25(19-26(21)29(32)34)36-15-3-13-31(2)24-11-16-35-17-12-24/h4-6,9-10,14,18-19,23-24H,3,7-8,11-13,15-17H2,1-2H3,(H,30,33)
InChIKeyJPGUCAZFLFYSHV-UHFFFAOYSA-N
XLogP4.07
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11719892
N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11705334
N-cyclopropyl-3-[7-[3-(3-fluoropiperidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11525820
N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11496692
[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
CID 86620853
N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11509732
N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11568610
N-cyclopropyl-3-[6-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918846
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080
N-cyclopropyl-4-methyl-3-[6-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]-4-oxoquinazolin-3-yl]benzamide
CID 11237052
N-cyclopropyl-3-[6-(2-imidazol-1-ylethoxy)-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918934
(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 66919096

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide (CID 11504102) is N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN(C)C3CCOCC3)cc2c1=O.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide?
The InChIKey is JPGUCAZFLFYSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-20-4-5-22(28(33)30-23-7-8-23)18-27(20)32-14-10-21-6-9-25(19-26(21)29(32)34)36-15-3-13-31(2)24-11-16-35-17-12-24/h4-6,9-10,14,18-19,23-24H,3,7-8,11-13,15-17H2,1-2H3,(H,30,33).
What are the key properties of N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide?
N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide has a molecular weight of 489.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide is sourced from PubChem (CID 11504102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).