8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one

C18H21NO5 — CID 3335950

IUPAC8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESO=c1cc(CN2CCCCC2CCO)c2cc3c(cc2o1)OCO3
InChIInChI=1S/C18H21NO5/c20-6-4-13-3-1-2-5-19(13)10-12-7-18(21)24-15-9-17-16(8-14(12)15)22-11-23-17/h7-9,13,20H,1-6,10-11H2
InChIKeyCIABPXIENRRBNZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.26
Rot. Bonds4

About 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one

8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one (PubChem CID 3335950) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one.

Molecular Properties

Compound Name8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one
PubChem CID3335950
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESO=c1cc(CN2CCCCC2CCO)c2cc3c(cc2o1)OCO3
InChIInChI=1S/C18H21NO5/c20-6-4-13-3-1-2-5-19(13)10-12-7-18(21)24-15-9-17-16(8-14(12)15)22-11-23-17/h7-9,13,20H,1-6,10-11H2
InChIKeyCIABPXIENRRBNZ-UHFFFAOYSA-N
XLogP2.26
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.26
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-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 3818799
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
4-[4-[[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7-methylchromen-2-one
CID 97266324
4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 71825554
4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride
CID 71825553
5-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 43621061
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one
CID 111106970
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 9435003
2-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl]ethanol
CID 121173951
1-methyl-4-[2-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]ethyl]piperazine
CID 56707041

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one?
The IUPAC name of 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one (CID 3335950) is 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one.
What is the SMILES notation for 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one?
The canonical SMILES for 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one is O=c1cc(CN2CCCCC2CCO)c2cc3c(cc2o1)OCO3.
What is the InChIKey of 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one?
The InChIKey is CIABPXIENRRBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c20-6-4-13-3-1-2-5-19(13)10-12-7-18(21)24-15-9-17-16(8-14(12)15)22-11-23-17/h7-9,13,20H,1-6,10-11H2.
What are the key properties of 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one?
8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one has a molecular weight of 331.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one is sourced from PubChem (CID 3335950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).