6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile

C30H26N4O4 — CID 155649580

IUPAC6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(OCc2cccc(-c3cccc(COc4ccc(C#N)c(OC)n4)c3C)c2C)nc1OC
InChIInChI=1S/C30H26N4O4/c1-19-22(17-37-27-14-12-21(16-31)29(33-27)35-4)8-6-10-24(19)25-11-7-9-23(20(25)2)18-38-28-15-13-26(32-3)30(34-28)36-5/h6-15H,17-18H2,1-2,4-5H3
InChIKeyFJKPDHXUCXFQQW-UHFFFAOYSA-N
MW506.56 g/mol
LogP6.36
Rot. Bonds9

About 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile

6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile (PubChem CID 155649580) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile
PubChem CID155649580
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(OCc2cccc(-c3cccc(COc4ccc(C#N)c(OC)n4)c3C)c2C)nc1OC
InChIInChI=1S/C30H26N4O4/c1-19-22(17-37-27-14-12-21(16-31)29(33-27)35-4)8-6-10-24(19)25-11-7-9-23(20(25)2)18-38-28-15-13-26(32-3)30(34-28)36-5/h6-15H,17-18H2,1-2,4-5H3
InChIKeyFJKPDHXUCXFQQW-UHFFFAOYSA-N
XLogP6.36
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile (CID 155649580) is 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile is [C-]#[N+]c1ccc(OCc2cccc(-c3cccc(COc4ccc(C#N)c(OC)n4)c3C)c2C)nc1OC.
What is the InChIKey of 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile?
The InChIKey is FJKPDHXUCXFQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-19-22(17-37-27-14-12-21(16-31)29(33-27)35-4)8-6-10-24(19)25-11-7-9-23(20(25)2)18-38-28-15-13-26(32-3)30(34-28)36-5/h6-15H,17-18H2,1-2,4-5H3.
What are the key properties of 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile?
6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile has a molecular weight of 506.56 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-[(5-isocyano-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 155649580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).