4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one

C20H19N3O3 — CID 16674823

IUPAC4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@@H](c2ccccc2)[C@H](O)C1
InChIInChI=1S/C20H19N3O3/c24-17-12-23(11-10-14(17)13-6-2-1-3-7-13)20(26)18-15-8-4-5-9-16(15)19(25)22-21-18/h1-9,14,17,24H,10-12H2,(H,22,25)/t14-,17+/m0/s1
InChIKeyLEEFFJAZINSMRY-WMLDXEAASA-N
MW349.39 g/mol
LogP1.91
Rot. Bonds2

About 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one

4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 16674823) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID16674823
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@@H](c2ccccc2)[C@H](O)C1
InChIInChI=1S/C20H19N3O3/c24-17-12-23(11-10-14(17)13-6-2-1-3-7-13)20(26)18-15-8-4-5-9-16(15)19(25)22-21-18/h1-9,14,17,24H,10-12H2,(H,22,25)/t14-,17+/m0/s1
InChIKeyLEEFFJAZINSMRY-WMLDXEAASA-N
XLogP1.91
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one (CID 16674823) is 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@@H](c2ccccc2)[C@H](O)C1.
What is the InChIKey of 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is LEEFFJAZINSMRY-WMLDXEAASA-N. The full InChI is InChI=1S/C20H19N3O3/c24-17-12-23(11-10-14(17)13-6-2-1-3-7-13)20(26)18-15-8-4-5-9-16(15)19(25)22-21-18/h1-9,14,17,24H,10-12H2,(H,22,25)/t14-,17+/m0/s1.
What are the key properties of 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one?
4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 349.39 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 16674823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).