4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one

C19H23N3O5 — CID 163318414

IUPAC4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)[C@H]1O
InChIInChI=1S/C19H23N3O5/c1-18(26)8-11-27-19(17(18)25)6-9-22(10-7-19)16(24)14-12-4-2-3-5-13(12)15(23)21-20-14/h2-5,17,25-26H,6-11H2,1H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyHKGQIJSLABMFTA-ZWKOTPCHSA-N
MW373.41 g/mol
LogP0.43
Rot. Bonds1

About 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one

4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one (PubChem CID 163318414) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
PubChem CID163318414
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)[C@H]1O
InChIInChI=1S/C19H23N3O5/c1-18(26)8-11-27-19(17(18)25)6-9-22(10-7-19)16(24)14-12-4-2-3-5-13(12)15(23)21-20-14/h2-5,17,25-26H,6-11H2,1H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyHKGQIJSLABMFTA-ZWKOTPCHSA-N
XLogP0.43
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R,5S)-5-hydroxy-9-(1H-indazole-3-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137335512
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 163310450
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 135100932
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 164694919
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one
CID 119060005
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 163305584

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one (CID 163318414) is 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one is C[C@@]1(O)CCOC2(CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)[C@H]1O.
What is the InChIKey of 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one?
The InChIKey is HKGQIJSLABMFTA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-18(26)8-11-27-19(17(18)25)6-9-22(10-7-19)16(24)14-12-4-2-3-5-13(12)15(23)21-20-14/h2-5,17,25-26H,6-11H2,1H3,(H,21,23)/t17-,18+/m0/s1.
What are the key properties of 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one?
4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one has a molecular weight of 373.41 g/mol, XLogP of 0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 163318414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).