(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C25H30N4O3 — CID 86905497

IUPAC(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C25H30N4O3/c1-27-17-21(16-26-27)18-28-11-6-12-29(14-13-28)25(30)22-9-10-23(24(15-22)31-2)32-19-20-7-4-3-5-8-20/h3-5,7-10,15-17H,6,11-14,18-19H2,1-2H3
InChIKeyFTLUEPGVPAKNAM-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.36
Rot. Bonds7

About (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 86905497) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID86905497
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C25H30N4O3/c1-27-17-21(16-26-27)18-28-11-6-12-29(14-13-28)25(30)22-9-10-23(24(15-22)31-2)32-19-20-7-4-3-5-8-20/h3-5,7-10,15-17H,6,11-14,18-19H2,1-2H3
InChIKeyFTLUEPGVPAKNAM-UHFFFAOYSA-N
XLogP3.36
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86938543
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436
[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329795
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 86878712
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
[(3S)-3-hydroxypyrrolidin-1-yl]-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone
CID 127264738
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331403
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone
CID 19331374
(1-benzylpyrazol-4-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9474985
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 86905497) is (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is COc1cc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is FTLUEPGVPAKNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-27-17-21(16-26-27)18-28-11-6-12-29(14-13-28)25(30)22-9-10-23(24(15-22)31-2)32-19-20-7-4-3-5-8-20/h3-5,7-10,15-17H,6,11-14,18-19H2,1-2H3.
What are the key properties of (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 434.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86905497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).