4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C20H25NO3 — CID 111114080

IUPAC4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCC(O)C1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C20H25NO3/c1-13(22)14-5-7-21(8-6-14)12-17-11-20(23)24-19-10-16-4-2-3-15(16)9-18(17)19/h9-11,13-14,22H,2-8,12H2,1H3
InChIKeyYICZFWWULZZDAV-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.87
Rot. Bonds3

About 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 111114080) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID111114080
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCC(O)C1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C20H25NO3/c1-13(22)14-5-7-21(8-6-14)12-17-11-20(23)24-19-10-16-4-2-3-15(16)9-18(17)19/h9-11,13-14,22H,2-8,12H2,1H3
InChIKeyYICZFWWULZZDAV-UHFFFAOYSA-N
XLogP2.87
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 111114080) is 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CC(O)C1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1.
What is the InChIKey of 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is YICZFWWULZZDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13(22)14-5-7-21(8-6-14)12-17-11-20(23)24-19-10-16-4-2-3-15(16)9-18(17)19/h9-11,13-14,22H,2-8,12H2,1H3.
What are the key properties of 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 327.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 111114080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).