N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide

C25H30N6O3 — CID 26133940

IUPACN-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)cc1
InChIInChI=1S/C25H30N6O3/c1-19(32)28-23-7-5-20(6-8-23)13-30-15-24(34-18-21-4-3-9-26-10-21)16-31(25(33)17-30)14-22-11-27-29(2)12-22/h3-12,24H,13-18H2,1-2H3,(H,28,32)/t24-/m1/s1
InChIKeyHXRGYBJXOFENQD-XMMPIXPASA-N
MW462.55 g/mol
LogP2.20
Rot. Bonds8

About N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide

N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 26133940) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID26133940
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC NameN-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)cc1
InChIInChI=1S/C25H30N6O3/c1-19(32)28-23-7-5-20(6-8-23)13-30-15-24(34-18-21-4-3-9-26-10-21)16-31(25(33)17-30)14-22-11-27-29(2)12-22/h3-12,24H,13-18H2,1-2H3,(H,28,32)/t24-/m1/s1
InChIKeyHXRGYBJXOFENQD-XMMPIXPASA-N
XLogP2.20
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

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
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26147464
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26232070
4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45159149
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
(6R)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215263
(6S)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136003
1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162101
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of 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) is N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)cc1.
What is the InChIKey of N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is HXRGYBJXOFENQD-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30N6O3/c1-19(32)28-23-7-5-20(6-8-23)13-30-15-24(34-18-21-4-3-9-26-10-21)16-31(25(33)17-30)14-22-11-27-29(2)12-22/h3-12,24H,13-18H2,1-2H3,(H,28,32)/t24-/m1/s1.
What are the key properties of N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 462.55 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 26133940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).