3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one

C22H21NO4 — CID 171389799

IUPAC3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one
SMILESCOC1CCCN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)C1
InChIInChI=1S/C22H21NO4/c1-26-18-9-5-11-23(14-18)21(24)17-8-4-7-15(12-17)19-13-16-6-2-3-10-20(16)27-22(19)25/h2-4,6-8,10,12-13,18H,5,9,11,14H2,1H3
InChIKeyPFLUJEFHWGSEIP-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.71
Rot. Bonds3

About 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one

3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one (PubChem CID 171389799) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one
PubChem CID171389799
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one
SMILESCOC1CCCN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)C1
InChIInChI=1S/C22H21NO4/c1-26-18-9-5-11-23(14-18)21(24)17-8-4-7-15(12-17)19-13-16-6-2-3-10-20(16)27-22(19)25/h2-4,6-8,10,12-13,18H,5,9,11,14H2,1H3
InChIKeyPFLUJEFHWGSEIP-UHFFFAOYSA-N
XLogP3.71
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]chromen-2-one
CID 171914664
acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one
CID 172897042
3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one
CID 95216159
3-[3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]phenyl]chromen-2-one
CID 171385946
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 171388252
1-[4-fluoro-2-[3-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]phenyl]ethanone
CID 126438840
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527
[(3S)-3-methoxypiperidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 125165088
3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171912914
3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one
CID 171908503
3-[3-(3-amino-1-oxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]chromen-2-one
CID 171910561
[(3R)-3-methoxypiperidin-1-yl]-[3-[4-(5-methylpyrimidin-2-yl)phenyl]phenyl]methanone
CID 126440210

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one?
The IUPAC name of 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one (CID 171389799) is 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one.
What is the SMILES notation for 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one?
The canonical SMILES for 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one is COC1CCCN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)C1.
What is the InChIKey of 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one?
The InChIKey is PFLUJEFHWGSEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-26-18-9-5-11-23(14-18)21(24)17-8-4-7-15(12-17)19-13-16-6-2-3-10-20(16)27-22(19)25/h2-4,6-8,10,12-13,18H,5,9,11,14H2,1H3.
What are the key properties of 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one?
3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one has a molecular weight of 363.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one is sourced from PubChem (CID 171389799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).