6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one

C26H34N4O5 — CID 53030588

IUPAC6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2cc3n(C)c(C)c(CCC(=O)N4CCCCCC4)c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C26H34N4O5/c1-17-19(10-11-24(31)29-12-8-6-7-9-13-29)26(32)30-23(28(17)2)16-20(27-30)18-14-21(33-3)25(35-5)22(15-18)34-4/h14-16H,6-13H2,1-5H3
InChIKeyFPOGWTZCDKTHCH-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.37
Rot. Bonds7

About 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one

6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 53030588) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID53030588
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2cc3n(C)c(C)c(CCC(=O)N4CCCCCC4)c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C26H34N4O5/c1-17-19(10-11-24(31)29-12-8-6-7-9-13-29)26(32)30-23(28(17)2)16-20(27-30)18-14-21(33-3)25(35-5)22(15-18)34-4/h14-16H,6-13H2,1-5H3
InChIKeyFPOGWTZCDKTHCH-UHFFFAOYSA-N
XLogP3.37
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 53030432
2-(2-methoxyphenyl)-4,5-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 53009193
3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide
CID 53030585
6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-2-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 53030522
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
N-(2,5-dimethylphenyl)-3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093229
N-(3-ethylphenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093240
3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 20863481
3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071286
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 6622461
1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone
CID 5299055
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one (CID 53030588) is 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one is COc1cc(-c2cc3n(C)c(C)c(CCC(=O)N4CCCCCC4)c(=O)n3n2)cc(OC)c1OC.
What is the InChIKey of 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FPOGWTZCDKTHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-17-19(10-11-24(31)29-12-8-6-7-9-13-29)26(32)30-23(28(17)2)16-20(27-30)18-14-21(33-3)25(35-5)22(15-18)34-4/h14-16H,6-13H2,1-5H3.
What are the key properties of 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one?
6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 482.58 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53030588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).