[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid

C25H26N2O5 — CID 138557955

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid
SMILESCOc1c(C)cnc(CN(C(=O)O)c2cc(C)cc(-c3ccc4c(c3)OCCO4)c2)c1C
InChIInChI=1S/C25H26N2O5/c1-15-9-19(18-5-6-22-23(12-18)32-8-7-31-22)11-20(10-15)27(25(28)29)14-21-17(3)24(30-4)16(2)13-26-21/h5-6,9-13H,7-8,14H2,1-4H3,(H,28,29)
InChIKeyOTBYEMRMLVSKNW-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.14
Rot. Bonds5

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid (PubChem CID 138557955) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid
PubChem CID138557955
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid
SMILESCOc1c(C)cnc(CN(C(=O)O)c2cc(C)cc(-c3ccc4c(c3)OCCO4)c2)c1C
InChIInChI=1S/C25H26N2O5/c1-15-9-19(18-5-6-22-23(12-18)32-8-7-31-22)11-20(10-15)27(25(28)29)14-21-17(3)24(30-4)16(2)13-26-21/h5-6,9-13H,7-8,14H2,1-4H3,(H,28,29)
InChIKeyOTBYEMRMLVSKNW-UHFFFAOYSA-N
XLogP5.14
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid (CID 138557955) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid is COc1c(C)cnc(CN(C(=O)O)c2cc(C)cc(-c3ccc4c(c3)OCCO4)c2)c1C.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid?
The InChIKey is OTBYEMRMLVSKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-15-9-19(18-5-6-22-23(12-18)32-8-7-31-22)11-20(10-15)27(25(28)29)14-21-17(3)24(30-4)16(2)13-26-21/h5-6,9-13H,7-8,14H2,1-4H3,(H,28,29).
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid has a molecular weight of 434.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid is sourced from PubChem (CID 138557955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).