6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one

C27H29N3O3 — CID 1337533

IUPAC6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c(CN2CCCCC2)c1O
InChIInChI=1S/C27H29N3O3/c1-3-19-14-22-26(32)24(20-15-28-30(16-20)21-10-6-4-7-11-21)18(2)33-27(22)23(25(19)31)17-29-12-8-5-9-13-29/h4,6-7,10-11,14-16,31H,3,5,8-9,12-13,17H2,1-2H3
InChIKeyUUVRVBKHTIGLKP-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.21
Rot. Bonds5

About 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one

6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 1337533) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID1337533
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c(CN2CCCCC2)c1O
InChIInChI=1S/C27H29N3O3/c1-3-19-14-22-26(32)24(20-15-28-30(16-20)21-10-6-4-7-11-21)18(2)33-27(22)23(25(19)31)17-29-12-8-5-9-13-29/h4,6-7,10-11,14-16,31H,3,5,8-9,12-13,17H2,1-2H3
InChIKeyUUVRVBKHTIGLKP-UHFFFAOYSA-N
XLogP5.21
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one (CID 1337533) is 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c(CN2CCCCC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is UUVRVBKHTIGLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-19-14-22-26(32)24(20-15-28-30(16-20)21-10-6-4-7-11-21)18(2)33-27(22)23(25(19)31)17-29-12-8-5-9-13-29/h4,6-7,10-11,14-16,31H,3,5,8-9,12-13,17H2,1-2H3.
What are the key properties of 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one?
6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 443.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 1337533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).