1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate

C18H18NO6- — CID 7093583

IUPAC1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
SMILESCc1c(O)ccc2c(CC(=O)N3CCC(C(=O)[O-])CC3)cc(=O)oc12
InChIInChI=1S/C18H19NO6/c1-10-14(20)3-2-13-12(9-16(22)25-17(10)13)8-15(21)19-6-4-11(5-7-19)18(23)24/h2-3,9,11,20H,4-8H2,1H3,(H,23,24)/p-1
InChIKeyYMSKIMHQLFLCCB-UHFFFAOYSA-M
MW344.34 g/mol
LogP0.34
Rot. Bonds3

About 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate

1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate (PubChem CID 7093583) has the molecular formula C18H18NO6- and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
PubChem CID7093583
Molecular FormulaC18H18NO6-
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Name1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
SMILESCc1c(O)ccc2c(CC(=O)N3CCC(C(=O)[O-])CC3)cc(=O)oc12
InChIInChI=1S/C18H19NO6/c1-10-14(20)3-2-13-12(9-16(22)25-17(10)13)8-15(21)19-6-4-11(5-7-19)18(23)24/h2-3,9,11,20H,4-8H2,1H3,(H,23,24)/p-1
InChIKeyYMSKIMHQLFLCCB-UHFFFAOYSA-M
XLogP0.34
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 6067540
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
(2R)-1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34930198
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 30776791
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18231126
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
CID 9256644
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 30179762
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate (CID 7093583) is 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate is Cc1c(O)ccc2c(CC(=O)N3CCC(C(=O)[O-])CC3)cc(=O)oc12.
What is the InChIKey of 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is YMSKIMHQLFLCCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO6/c1-10-14(20)3-2-13-12(9-16(22)25-17(10)13)8-15(21)19-6-4-11(5-7-19)18(23)24/h2-3,9,11,20H,4-8H2,1H3,(H,23,24)/p-1.
What are the key properties of 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate?
1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7093583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).