3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one

C18H21NO4 — CID 3137792

IUPAC3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3C(C)CCCC3C)c(=O)oc12
InChIInChI=1S/C18H21NO4/c1-11-6-4-7-12(2)19(11)17(20)14-10-13-8-5-9-15(22-3)16(13)23-18(14)21/h5,8-12H,4,6-7H2,1-3H3
InChIKeyKHHMKTHXMMEWHB-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.20
Rot. Bonds2

About 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one

3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one (PubChem CID 3137792) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
PubChem CID3137792
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3C(C)CCCC3C)c(=O)oc12
InChIInChI=1S/C18H21NO4/c1-11-6-4-7-12(2)19(11)17(20)14-10-13-8-5-9-15(22-3)16(13)23-18(14)21/h5,8-12H,4,6-7H2,1-3H3
InChIKeyKHHMKTHXMMEWHB-UHFFFAOYSA-N
XLogP3.20
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.20
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-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 1070822
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one
CID 121178275
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 27271524
3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one
CID 122273296
8-methoxy-3-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)chromen-2-one
CID 121195530
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620
8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 129416514
8-methoxy-3-(4-pyridazin-3-yloxypiperidine-1-carbonyl)chromen-2-one
CID 71799381
1-(8-methoxy-2-oxochromene-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 26462498

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one?
The IUPAC name of 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one (CID 3137792) is 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3C(C)CCCC3C)c(=O)oc12.
What is the InChIKey of 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one?
The InChIKey is KHHMKTHXMMEWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-6-4-7-12(2)19(11)17(20)14-10-13-8-5-9-15(22-3)16(13)23-18(14)21/h5,8-12H,4,6-7H2,1-3H3.
What are the key properties of 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one?
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one has a molecular weight of 315.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one is sourced from PubChem (CID 3137792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).