1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione

C30H32N2O6 — CID 159859029

IUPAC1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(C(=O)N4CCCCC4)cc3)n2)cc1OC
InChIInChI=1S/C30H32N2O6/c1-36-26-15-11-22(19-28(26)38-3)24(33)13-14-25(34)23-12-16-27(37-2)29(31-23)20-7-9-21(10-8-20)30(35)32-17-5-4-6-18-32/h7-12,15-16,19H,4-6,13-14,17-18H2,1-3H3
InChIKeyNQWZVBGWBARVSL-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.25
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione (PubChem CID 159859029) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione
PubChem CID159859029
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(C(=O)N4CCCCC4)cc3)n2)cc1OC
InChIInChI=1S/C30H32N2O6/c1-36-26-15-11-22(19-28(26)38-3)24(33)13-14-25(34)23-12-16-27(37-2)29(31-23)20-7-9-21(10-8-20)30(35)32-17-5-4-6-18-32/h7-12,15-16,19H,4-6,13-14,17-18H2,1-3H3
InChIKeyNQWZVBGWBARVSL-UHFFFAOYSA-N
XLogP5.25
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione
CID 158408010
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione
CID 167591137
1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 167601025
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione
CID 167664309
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone
CID 118777173
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione (CID 159859029) is 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(C(=O)N4CCCCC4)cc3)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione?
The InChIKey is NQWZVBGWBARVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-36-26-15-11-22(19-28(26)38-3)24(33)13-14-25(34)23-12-16-27(37-2)29(31-23)20-7-9-21(10-8-20)30(35)32-17-5-4-6-18-32/h7-12,15-16,19H,4-6,13-14,17-18H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione has a molecular weight of 516.59 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 159859029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).