N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

C20H19N3O3 — CID 111110487

IUPACN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NCC1(O)CCCc2ccccc21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O3/c24-18-15-9-3-2-8-14(15)17(22-23-18)19(25)21-12-20(26)11-5-7-13-6-1-4-10-16(13)20/h1-4,6,8-10,26H,5,7,11-12H2,(H,21,25)(H,23,24)
InChIKeyAUSPHGNHSIUCQC-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.88
Rot. Bonds3

About N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 111110487) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID111110487
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NCC1(O)CCCc2ccccc21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O3/c24-18-15-9-3-2-8-14(15)17(22-23-18)19(25)21-12-20(26)11-5-7-13-6-1-4-10-16(13)20/h1-4,6,8-10,26H,5,7,11-12H2,(H,21,25)(H,23,24)
InChIKeyAUSPHGNHSIUCQC-UHFFFAOYSA-N
XLogP1.88
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]-3H-phthalazine-1-carboxamide
CID 97053263
4-oxo-N-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethyl)-3H-phthalazine-1-carboxamide
CID 86769560
4-bromo-N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 71910901
N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 154840495
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 111110472
N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 95177201
2-fluoro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]pyridine-4-carboxamide
CID 111110496
N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]naphthalene-1-carboxamide
CID 95983093
4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-phthalazine-1-carboxamide
CID 2374073
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-phthalazine-1-carboxamide
CID 5094185
N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-2,3-dimethoxybenzamide
CID 95177159
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 111110498

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 111110487) is N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(NCC1(O)CCCc2ccccc21)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is AUSPHGNHSIUCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-18-15-9-3-2-8-14(15)17(22-23-18)19(25)21-12-20(26)11-5-7-13-6-1-4-10-16(13)20/h1-4,6,8-10,26H,5,7,11-12H2,(H,21,25)(H,23,24).
What are the key properties of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 111110487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).