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

C19H24N2O3 — CID 666715

IUPAC4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CN2CCN(CCO)CC2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H24N2O3/c22-9-8-20-4-6-21(7-5-20)13-16-12-19(23)24-18-11-15-3-1-2-14(15)10-17(16)18/h10-12,22H,1-9,13H2
InChIKeyNQIWHYVNHNVKIQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.39
Rot. Bonds4

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

4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 666715) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID666715
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CN2CCN(CCO)CC2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H24N2O3/c22-9-8-20-4-6-21(7-5-20)13-16-12-19(23)24-18-11-15-3-1-2-14(15)10-17(16)18/h10-12,22H,1-9,13H2
InChIKeyNQIWHYVNHNVKIQ-UHFFFAOYSA-N
XLogP1.39
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 666715) is 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(CN2CCN(CCO)CC2)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is NQIWHYVNHNVKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-9-8-20-4-6-21(7-5-20)13-16-12-19(23)24-18-11-15-3-1-2-14(15)10-17(16)18/h10-12,22H,1-9,13H2.
What are the key properties of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 328.41 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 666715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).