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

C31H40N2O4 — CID 3570113

IUPAC6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one
SMILESCC1(C)CCCN(Cc2c(O)c(CN3CCCC(C)(C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1
InChIInChI=1S/C31H40N2O4/c1-30(2)12-8-14-32(19-30)17-22-27(35)23(18-33-15-9-13-31(3,4)20-33)29-26(28(22)36)24(34)16-25(37-29)21-10-6-5-7-11-21/h5-7,10-11,16,35-36H,8-9,12-15,17-20H2,1-4H3
InChIKeyAWRCCSMODSEXOZ-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.12
Rot. Bonds5

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

6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one (PubChem CID 3570113) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one
PubChem CID3570113
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one
SMILESCC1(C)CCCN(Cc2c(O)c(CN3CCCC(C)(C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1
InChIInChI=1S/C31H40N2O4/c1-30(2)12-8-14-32(19-30)17-22-27(35)23(18-33-15-9-13-31(3,4)20-33)29-26(28(22)36)24(34)16-25(37-29)21-10-6-5-7-11-21/h5-7,10-11,16,35-36H,8-9,12-15,17-20H2,1-4H3
InChIKeyAWRCCSMODSEXOZ-UHFFFAOYSA-N
XLogP6.12
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.12
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 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The IUPAC name of 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one (CID 3570113) is 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one is CC1(C)CCCN(Cc2c(O)c(CN3CCCC(C)(C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1.
What is the InChIKey of 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The InChIKey is AWRCCSMODSEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-30(2)12-8-14-32(19-30)17-22-27(35)23(18-33-15-9-13-31(3,4)20-33)29-26(28(22)36)24(34)16-25(37-29)21-10-6-5-7-11-21/h5-7,10-11,16,35-36H,8-9,12-15,17-20H2,1-4H3.
What are the key properties of 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one?
6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one has a molecular weight of 504.67 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 3570113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).