N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide

C24H32N2O3 — CID 24894937

IUPACN-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)Nc2cccc3c(=O)n(CC4(O)CCCCC4)ccc23)CC1
InChIInChI=1S/C24H32N2O3/c1-17-8-10-18(11-9-17)22(27)25-21-7-5-6-20-19(21)12-15-26(23(20)28)16-24(29)13-3-2-4-14-24/h5-7,12,15,17-18,29H,2-4,8-11,13-14,16H2,1H3,(H,25,27)
InChIKeyBXEISGIJYXPJSG-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.46
Rot. Bonds4

About N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide

N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 24894937) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID24894937
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC NameN-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)Nc2cccc3c(=O)n(CC4(O)CCCCC4)ccc23)CC1
InChIInChI=1S/C24H32N2O3/c1-17-8-10-18(11-9-17)22(27)25-21-7-5-6-20-19(21)12-15-26(23(20)28)16-24(29)13-3-2-4-14-24/h5-7,12,15,17-18,29H,2-4,8-11,13-14,16H2,1H3,(H,25,27)
InChIKeyBXEISGIJYXPJSG-UHFFFAOYSA-N
XLogP4.46
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide (CID 24894937) is N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)Nc2cccc3c(=O)n(CC4(O)CCCCC4)ccc23)CC1.
What is the InChIKey of N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is BXEISGIJYXPJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-17-8-10-18(11-9-17)22(27)25-21-7-5-6-20-19(21)12-15-26(23(20)28)16-24(29)13-3-2-4-14-24/h5-7,12,15,17-18,29H,2-4,8-11,13-14,16H2,1H3,(H,25,27).
What are the key properties of N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide?
N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 396.53 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 24894937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).