2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

C15H23N3O4 — CID 86286720

IUPAC2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCN(C)CC2)c(OC)n1
InChIInChI=1S/C15H23N3O4/c1-17-7-4-8-18(10-9-17)13(15(19)20)11-5-6-12(21-2)16-14(11)22-3/h5-6,13H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyIPPISOPELHDBHO-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.86
Rot. Bonds5

About 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid (PubChem CID 86286720) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
PubChem CID86286720
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCN(C)CC2)c(OC)n1
InChIInChI=1S/C15H23N3O4/c1-17-7-4-8-18(10-9-17)13(15(19)20)11-5-6-12(21-2)16-14(11)22-3/h5-6,13H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyIPPISOPELHDBHO-UHFFFAOYSA-N
XLogP0.86
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid (CID 86286720) is 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid is COc1ccc(C(C(=O)O)N2CCCN(C)CC2)c(OC)n1.
What is the InChIKey of 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is IPPISOPELHDBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-17-7-4-8-18(10-9-17)13(15(19)20)11-5-6-12(21-2)16-14(11)22-3/h5-6,13H,4,7-10H2,1-3H3,(H,19,20).
What are the key properties of 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 309.37 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 86286720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).