5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one

C29H36N2O4 — CID 3637360

IUPAC5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one
SMILESCC1CCCN(Cc2c(O)c(CN3CCCC(C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1
InChIInChI=1S/C29H36N2O4/c1-19-8-6-12-30(15-19)17-22-27(33)23(18-31-13-7-9-20(2)16-31)29-26(28(22)34)24(32)14-25(35-29)21-10-4-3-5-11-21/h3-5,10-11,14,19-20,33-34H,6-9,12-13,15-18H2,1-2H3
InChIKeyXSJQHACBDRANOR-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.34
Rot. Bonds5

About 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one

5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one (PubChem CID 3637360) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one
PubChem CID3637360
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one
SMILESCC1CCCN(Cc2c(O)c(CN3CCCC(C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1
InChIInChI=1S/C29H36N2O4/c1-19-8-6-12-30(15-19)17-22-27(33)23(18-31-13-7-9-20(2)16-31)29-26(28(22)34)24(32)14-25(35-29)21-10-4-3-5-11-21/h3-5,10-11,14,19-20,33-34H,6-9,12-13,15-18H2,1-2H3
InChIKeyXSJQHACBDRANOR-UHFFFAOYSA-N
XLogP5.34
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.34
H-Bond Donors ≤ 52
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 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one (CID 3637360) is 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one is CC1CCCN(Cc2c(O)c(CN3CCCC(C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1.
What is the InChIKey of 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one?
The InChIKey is XSJQHACBDRANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-19-8-6-12-30(15-19)17-22-27(33)23(18-31-13-7-9-20(2)16-31)29-26(28(22)34)24(32)14-25(35-29)21-10-4-3-5-11-21/h3-5,10-11,14,19-20,33-34H,6-9,12-13,15-18H2,1-2H3.
What are the key properties of 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one?
5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one has a molecular weight of 476.62 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one is sourced from PubChem (CID 3637360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).