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

C28H31ClN2O4 — CID 71825553

IUPAC4-[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
SMILESCc1ncc(CN2CCCCC2CCO)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12.Cl
InChIInChI=1S/C28H30N2O4.ClH/c1-17-28-22(20(15-29-17)16-30-9-3-2-7-21(30)8-10-31)13-26(34-28)24-14-27(32)33-25-12-19-6-4-5-18(19)11-23(24)25;/h11-15,21,31H,2-10,16H2,1H3;1H
InChIKeySNBCRVUUKBCJSJ-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.56
Rot. Bonds5

About 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

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 (PubChem CID 71825553) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID71825553
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name4-[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
SMILESCc1ncc(CN2CCCCC2CCO)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12.Cl
InChIInChI=1S/C28H30N2O4.ClH/c1-17-28-22(20(15-29-17)16-30-9-3-2-7-21(30)8-10-31)13-26(34-28)24-14-27(32)33-25-12-19-6-4-5-18(19)11-23(24)25;/h11-15,21,31H,2-10,16H2,1H3;1H
InChIKeySNBCRVUUKBCJSJ-UHFFFAOYSA-N
XLogP5.56
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.56
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-[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-[[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7-methylchromen-2-one
CID 97266324
4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride
CID 71825485
4-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-6,7-dimethylchromen-2-one
CID 71709741
8-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-[1,3]dioxolo[4,5-g]chromen-6-one;dihydrochloride
CID 71829012
7-methyl-4-[7-methyl-4-(piperidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]chromen-2-one
CID 71703081
6,7-dimethyl-4-[7-methyl-4-(morpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]chromen-2-one
CID 71705186
4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 3818799
8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one
CID 3335950
7-methyl-4-[7-methyl-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one
CID 71705009
2-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl]ethanol
CID 121173951
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(CN2CCCCC2CCO)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12.Cl.
What is the InChIKey of 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?
The InChIKey is SNBCRVUUKBCJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4.ClH/c1-17-28-22(20(15-29-17)16-30-9-3-2-7-21(30)8-10-31)13-26(34-28)24-14-27(32)33-25-12-19-6-4-5-18(19)11-23(24)25;/h11-15,21,31H,2-10,16H2,1H3;1H.
What are the key properties of 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?
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 has a molecular weight of 495.02 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71825553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).