6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C26H31N5O4 — CID 45161942

IUPAC6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(C(=O)CCn3nccc3C)CC(=O)N(Cc3ccccn3)C2)c1
InChIInChI=1S/C26H31N5O4/c1-20-9-12-28-31(20)13-10-25(32)30-17-24(35-19-21-6-5-8-23(14-21)34-2)16-29(26(33)18-30)15-22-7-3-4-11-27-22/h3-9,11-12,14,24H,10,13,15-19H2,1-2H3
InChIKeyYHRAEIYPHSDLQX-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.44
Rot. Bonds9

About 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45161942) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID45161942
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(C(=O)CCn3nccc3C)CC(=O)N(Cc3ccccn3)C2)c1
InChIInChI=1S/C26H31N5O4/c1-20-9-12-28-31(20)13-10-25(32)30-17-24(35-19-21-6-5-8-23(14-21)34-2)16-29(26(33)18-30)15-22-7-3-4-11-27-22/h3-9,11-12,14,24H,10,13,15-19H2,1-2H3
InChIKeyYHRAEIYPHSDLQX-UHFFFAOYSA-N
XLogP2.44
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 45161942) is 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(C(=O)CCn3nccc3C)CC(=O)N(Cc3ccccn3)C2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is YHRAEIYPHSDLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-20-9-12-28-31(20)13-10-25(32)30-17-24(35-19-21-6-5-8-23(14-21)34-2)16-29(26(33)18-30)15-22-7-3-4-11-27-22/h3-9,11-12,14,24H,10,13,15-19H2,1-2H3.
What are the key properties of 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 477.57 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45161942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).