4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide

C21H24N6O4 — CID 127027351

IUPAC4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(-c3nnn(CC4COCCO4)n3)cc(C)n2)c1
InChIInChI=1S/C21H24N6O4/c1-14-8-16(20-24-26-27(25-20)12-18-13-30-6-7-31-18)10-19(23-14)21(28)22-11-15-4-3-5-17(9-15)29-2/h3-5,8-10,18H,6-7,11-13H2,1-2H3,(H,22,28)
InChIKeyNMLYIRAMANAKAU-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.40
Rot. Bonds7

About 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide

4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 127027351) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID127027351
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(-c3nnn(CC4COCCO4)n3)cc(C)n2)c1
InChIInChI=1S/C21H24N6O4/c1-14-8-16(20-24-26-27(25-20)12-18-13-30-6-7-31-18)10-19(23-14)21(28)22-11-15-4-3-5-17(9-15)29-2/h3-5,8-10,18H,6-7,11-13H2,1-2H3,(H,22,28)
InChIKeyNMLYIRAMANAKAU-UHFFFAOYSA-N
XLogP1.40
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide (CID 127027351) is 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide is COc1cccc(CNC(=O)c2cc(-c3nnn(CC4COCCO4)n3)cc(C)n2)c1.
What is the InChIKey of 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is NMLYIRAMANAKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-14-8-16(20-24-26-27(25-20)12-18-13-30-6-7-31-18)10-19(23-14)21(28)22-11-15-4-3-5-17(9-15)29-2/h3-5,8-10,18H,6-7,11-13H2,1-2H3,(H,22,28).
What are the key properties of 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 127027351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).