4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C20H28NO3+ — CID 8547498

IUPAC4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(C[NH+]3CCC[C@@H](CO)C3)c2cc1C(C)C
InChIInChI=1S/C20H27NO3/c1-13(2)17-9-18-16(8-20(23)24-19(18)7-14(17)3)11-21-6-4-5-15(10-21)12-22/h7-9,13,15,22H,4-6,10-12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyACDHAMFUAKREOX-OAHLLOKOSA-O
MW330.45 g/mol
LogP2.01
Rot. Bonds4

About 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 8547498) has the molecular formula C20H28NO3+ and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID8547498
Molecular FormulaC20H28NO3+
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(C[NH+]3CCC[C@@H](CO)C3)c2cc1C(C)C
InChIInChI=1S/C20H27NO3/c1-13(2)17-9-18-16(8-20(23)24-19(18)7-14(17)3)11-21-6-4-5-15(10-21)12-22/h7-9,13,15,22H,4-6,10-12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyACDHAMFUAKREOX-OAHLLOKOSA-O
XLogP2.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one with MolForge

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Related Compounds

ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2463919
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide
CID 9304739
1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one
CID 8547465
4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 51112683
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 6937809
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939948
7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 27248157
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 8547498) is 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(C[NH+]3CCC[C@@H](CO)C3)c2cc1C(C)C.
What is the InChIKey of 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is ACDHAMFUAKREOX-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H27NO3/c1-13(2)17-9-18-16(8-20(23)24-19(18)7-14(17)3)11-21-6-4-5-15(10-21)12-22/h7-9,13,15,22H,4-6,10-12H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 330.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 8547498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).