4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one

C18H24NO3+ — CID 8904752

IUPAC4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3C[C@H](C)C[C@@H](C)C3)cc(=O)oc2c1
InChIInChI=1S/C18H23NO3/c1-12-6-13(2)10-19(9-12)11-14-7-18(20)22-17-8-15(21-3)4-5-16(14)17/h4-5,7-8,12-13H,6,9-11H2,1-3H3/p+1/t12-,13-/m1/s1
InChIKeyRGAFIVFCCURRHI-CHWSQXEVSA-O
MW302.39 g/mol
LogP1.86
Rot. Bonds3

About 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one

4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one (PubChem CID 8904752) has the molecular formula C18H24NO3+ and a molecular weight of 302.39 g/mol. Its IUPAC name is 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
PubChem CID8904752
Molecular FormulaC18H24NO3+
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3C[C@H](C)C[C@@H](C)C3)cc(=O)oc2c1
InChIInChI=1S/C18H23NO3/c1-12-6-13(2)10-19(9-12)11-14-7-18(20)22-17-8-15(21-3)4-5-16(14)17/h4-5,7-8,12-13H,6,9-11H2,1-3H3/p+1/t12-,13-/m1/s1
InChIKeyRGAFIVFCCURRHI-CHWSQXEVSA-O
XLogP1.86
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-ethylchromen-2-one
CID 2101655
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-(3,5-dimethylpiperidine-1-carbonyl)-7-methoxychromen-2-one
CID 75796712
4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
CID 9265799

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one (CID 8904752) is 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one is COc1ccc2c(C[NH+]3C[C@H](C)C[C@@H](C)C3)cc(=O)oc2c1.
What is the InChIKey of 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The InChIKey is RGAFIVFCCURRHI-CHWSQXEVSA-O. The full InChI is InChI=1S/C18H23NO3/c1-12-6-13(2)10-19(9-12)11-14-7-18(20)22-17-8-15(21-3)4-5-16(14)17/h4-5,7-8,12-13H,6,9-11H2,1-3H3/p+1/t12-,13-/m1/s1.
What are the key properties of 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one has a molecular weight of 302.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 8904752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).