4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C25H31N5O4 — CID 45159149

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(=O)N(Cc3cnn(C)c3)CC(OCc3ccncc3)C2)cc1OC
InChIInChI=1S/C25H31N5O4/c1-28-12-21(11-27-28)14-30-16-22(34-18-19-6-8-26-9-7-19)15-29(17-25(30)31)13-20-4-5-23(32-2)24(10-20)33-3/h4-12,22H,13-18H2,1-3H3
InChIKeyHYINLBPKQOBCPB-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.26
Rot. Bonds9

About 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159149) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159149
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(=O)N(Cc3cnn(C)c3)CC(OCc3ccncc3)C2)cc1OC
InChIInChI=1S/C25H31N5O4/c1-28-12-21(11-27-28)14-30-16-22(34-18-19-6-8-26-9-7-19)15-29(17-25(30)31)13-20-4-5-23(32-2)24(10-20)33-3/h4-12,22H,13-18H2,1-3H3
InChIKeyHYINLBPKQOBCPB-UHFFFAOYSA-N
XLogP2.26
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 26133940
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26145780
(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 29180937
1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162101
1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159186
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26232070
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226731
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26221720
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162830

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 45159149) is 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is COc1ccc(CN2CC(=O)N(Cc3cnn(C)c3)CC(OCc3ccncc3)C2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is HYINLBPKQOBCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-28-12-21(11-27-28)14-30-16-22(34-18-19-6-8-26-9-7-19)15-29(17-25(30)31)13-20-4-5-23(32-2)24(10-20)33-3/h4-12,22H,13-18H2,1-3H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 465.55 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).