3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide

C26H32N2O4 — CID 137061374

IUPAC3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
SMILESCCCCCCCCCNC(=O)c1c(O)n(OCc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-13-18-27-24(29)23-21-16-11-12-17-22(21)25(30)28(26(23)31)32-19-20-14-9-8-10-15-20/h8-12,14-17,31H,2-7,13,18-19H2,1H3,(H,27,29)
InChIKeyZBYRSAXDLQHAAF-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.82
Rot. Bonds12

About 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide

3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide (PubChem CID 137061374) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
PubChem CID137061374
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
SMILESCCCCCCCCCNC(=O)c1c(O)n(OCc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-13-18-27-24(29)23-21-16-11-12-17-22(21)25(30)28(26(23)31)32-19-20-14-9-8-10-15-20/h8-12,14-17,31H,2-7,13,18-19H2,1H3,(H,27,29)
InChIKeyZBYRSAXDLQHAAF-UHFFFAOYSA-N
XLogP4.82
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-hydroxy-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
CID 137049892
N-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
CID 137126440
3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 137052482
N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide
CID 137064384
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid
CID 101242341
N-hexyl-2,4,6-trihydroxybenzamide
CID 14837586
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
1-butyl-4-hydroxy-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 54682638
N-pentyl-3-phenylmethoxybenzamide
CID 112759707

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide?
The IUPAC name of 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide (CID 137061374) is 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide.
What is the SMILES notation for 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide?
The canonical SMILES for 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide is CCCCCCCCCNC(=O)c1c(O)n(OCc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide?
The InChIKey is ZBYRSAXDLQHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-2-3-4-5-6-7-13-18-27-24(29)23-21-16-11-12-17-22(21)25(30)28(26(23)31)32-19-20-14-9-8-10-15-20/h8-12,14-17,31H,2-7,13,18-19H2,1H3,(H,27,29).
What are the key properties of 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide?
3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide has a molecular weight of 436.55 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide is sourced from PubChem (CID 137061374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).