dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C29H37NO7 — CID 5191705

IUPACdimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(OC)c1OC
InChIInChI=1S/C29H37NO7/c1-33-24-7-5-6-21(26(24)34-2)25-22(27(31)35-3)16-30(17-23(25)28(32)36-4)8-9-37-29-13-18-10-19(14-29)12-20(11-18)15-29/h5-7,16-20,25H,8-15H2,1-4H3
InChIKeySNXYKXYUQGVCGN-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.20
Rot. Bonds9

About dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 5191705) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID5191705
Molecular FormulaC29H37NO7
Molecular Weight511.62 g/mol
Exact Mass511.26
IUPAC Namedimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(OC)c1OC
InChIInChI=1S/C29H37NO7/c1-33-24-7-5-6-21(26(24)34-2)25-22(27(31)35-3)16-30(17-23(25)28(32)36-4)8-9-37-29-13-18-10-19(14-29)12-20(11-18)15-29/h5-7,16-20,25H,8-15H2,1-4H3
InChIKeySNXYKXYUQGVCGN-UHFFFAOYSA-N
XLogP4.20
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 5191705) is dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(OC)c1OC.
What is the InChIKey of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is SNXYKXYUQGVCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO7/c1-33-24-7-5-6-21(26(24)34-2)25-22(27(31)35-3)16-30(17-23(25)28(32)36-4)8-9-37-29-13-18-10-19(14-29)12-20(11-18)15-29/h5-7,16-20,25H,8-15H2,1-4H3.
What are the key properties of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 511.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 5191705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).