N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide

C23H32N2O4 — CID 24804061

IUPACN-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide
SMILESCC(C)C(CO)n1ccc2c(C(=O)NCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C23H32N2O4/c1-16(2)20(14-26)25-13-10-17-18(8-7-9-19(17)22(25)28)21(27)24-15-23(29)11-5-3-4-6-12-23/h7-10,13,16,20,26,29H,3-6,11-12,14-15H2,1-2H3,(H,24,27)
InChIKeyRWFPPWGEEVNVJF-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.01
Rot. Bonds6

About N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide

N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide (PubChem CID 24804061) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide
PubChem CID24804061
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC NameN-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide
SMILESCC(C)C(CO)n1ccc2c(C(=O)NCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C23H32N2O4/c1-16(2)20(14-26)25-13-10-17-18(8-7-9-19(17)22(25)28)21(27)24-15-23(29)11-5-3-4-6-12-23/h7-10,13,16,20,26,29H,3-6,11-12,14-15H2,1-2H3,(H,24,27)
InChIKeyRWFPPWGEEVNVJF-UHFFFAOYSA-N
XLogP3.01
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide (CID 24804061) is N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide is CC(C)C(CO)n1ccc2c(C(=O)NCC3(O)CCCCCC3)cccc2c1=O.
What is the InChIKey of N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide?
The InChIKey is RWFPPWGEEVNVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-16(2)20(14-26)25-13-10-17-18(8-7-9-19(17)22(25)28)21(27)24-15-23(29)11-5-3-4-6-12-23/h7-10,13,16,20,26,29H,3-6,11-12,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide?
N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycycloheptyl)methyl]-2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 24804061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).