dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate

C28H34N2O7 — CID 10481441

IUPACdimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(CCCOCc2cccnc2)C(C)=C(C(=O)OC)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H34N2O7/c1-18-24(27(31)35-5)26(21-10-11-22(33-3)23(15-21)34-4)25(28(32)36-6)19(2)30(18)13-8-14-37-17-20-9-7-12-29-16-20/h7,9-12,15-16,26H,8,13-14,17H2,1-6H3
InChIKeyROLPDRVGLVPDHN-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.00
Rot. Bonds11

About dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 10481441) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID10481441
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Namedimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(CCCOCc2cccnc2)C(C)=C(C(=O)OC)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H34N2O7/c1-18-24(27(31)35-5)26(21-10-11-22(33-3)23(15-21)34-4)25(28(32)36-6)19(2)30(18)13-8-14-37-17-20-9-7-12-29-16-20/h7,9-12,15-16,26H,8,13-14,17H2,1-6H3
InChIKeyROLPDRVGLVPDHN-UHFFFAOYSA-N
XLogP4.00
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate (CID 10481441) is dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(CCCOCc2cccnc2)C(C)=C(C(=O)OC)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ROLPDRVGLVPDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-18-24(27(31)35-5)26(21-10-11-22(33-3)23(15-21)34-4)25(28(32)36-6)19(2)30(18)13-8-14-37-17-20-9-7-12-29-16-20/h7,9-12,15-16,26H,8,13-14,17H2,1-6H3.
What are the key properties of dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 510.59 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-[3-(pyridin-3-ylmethoxy)propyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10481441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).