3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one

C28H37N3O5 — CID 164861216

IUPAC3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one
SMILESCOc1c(O)ccc2c(=O)c(O)c(-c3ccc(CCCCN(C)CCN4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C28H37N3O5/c1-29(14-17-31-18-15-30(2)16-19-31)13-5-4-6-20-7-9-21(10-8-20)26-25(34)24(33)22-11-12-23(32)28(35-3)27(22)36-26/h7-12,32,34H,4-6,13-19H2,1-3H3
InChIKeyOHRQUJBQHLSGIT-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.38
Rot. Bonds10

About 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one

3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one (PubChem CID 164861216) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one.

Molecular Properties

Compound Name3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one
PubChem CID164861216
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one
SMILESCOc1c(O)ccc2c(=O)c(O)c(-c3ccc(CCCCN(C)CCN4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C28H37N3O5/c1-29(14-17-31-18-15-30(2)16-19-31)13-5-4-6-20-7-9-21(10-8-20)26-25(34)24(33)22-11-12-23(32)28(35-3)27(22)36-26/h7-12,32,34H,4-6,13-19H2,1-3H3
InChIKeyOHRQUJBQHLSGIT-UHFFFAOYSA-N
XLogP3.38
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,7-dihydroxy-8-methoxy-2-[4-(4-phosphanylbutyl)phenyl]chromen-4-one
CID 164597648
3,7,8-trihydroxy-2-[4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]phenyl]chromen-4-one
CID 164861209
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861320
2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861345
2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861194
7-hydroxy-8-methoxy-2-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]chromen-4-one
CID 164861295
3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 165142365
7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one
CID 164861250
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one
CID 171546153
3-hydroxy-8-methoxy-2-(4-methylphenyl)chromen-4-one
CID 13270924
2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one
CID 164861311
2-(3,4-dihydroxyphenyl)-3,8-dihydroxy-7-methoxychromen-4-one
CID 18372853

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one?
The IUPAC name of 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one (CID 164861216) is 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one.
What is the SMILES notation for 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one?
The canonical SMILES for 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one is COc1c(O)ccc2c(=O)c(O)c(-c3ccc(CCCCN(C)CCN4CCN(C)CC4)cc3)oc12.
What is the InChIKey of 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one?
The InChIKey is OHRQUJBQHLSGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-29(14-17-31-18-15-30(2)16-19-31)13-5-4-6-20-7-9-21(10-8-20)26-25(34)24(33)22-11-12-23(32)28(35-3)27(22)36-26/h7-12,32,34H,4-6,13-19H2,1-3H3.
What are the key properties of 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one?
3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one has a molecular weight of 495.62 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one is sourced from PubChem (CID 164861216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).