N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide

C19H24N2O3 — CID 94121849

IUPACN-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESC[C@H]1CCCC[C@H]1OCCNC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H24N2O3/c1-13-6-2-5-9-17(13)24-11-10-20-19(23)16-12-14-7-3-4-8-15(14)18(22)21-16/h3-4,7-8,12-13,17H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,22)/t13-,17+/m0/s1
InChIKeyHYKLCSVSIYARRJ-SUMWQHHRSA-N
MW328.41 g/mol
LogP2.85
Rot. Bonds5

About N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 94121849) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID94121849
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC NameN-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESC[C@H]1CCCC[C@H]1OCCNC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H24N2O3/c1-13-6-2-5-9-17(13)24-11-10-20-19(23)16-12-14-7-3-4-8-15(14)18(22)21-16/h3-4,7-8,12-13,17H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,22)/t13-,17+/m0/s1
InChIKeyHYKLCSVSIYARRJ-SUMWQHHRSA-N
XLogP2.85
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 94121849) is N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide is C[C@H]1CCCC[C@H]1OCCNC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is HYKLCSVSIYARRJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13-6-2-5-9-17(13)24-11-10-20-19(23)16-12-14-7-3-4-8-15(14)18(22)21-16/h3-4,7-8,12-13,17H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,22)/t13-,17+/m0/s1.
What are the key properties of N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 328.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 94121849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).