7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one

C25H23N5O3 — CID 157072301

IUPAC7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(O)ccc5ccccc45)c(C)cc23)CC1
InChIInChI=1S/C25H23N5O3/c1-3-21(32)28-10-12-29(13-11-28)24-19-14-16(2)30(25(33)22(19)26-15-27-24)23-18-7-5-4-6-17(18)8-9-20(23)31/h3-9,14-15,31H,1,10-13H2,2H3
InChIKeySTEUTWZVJKWWER-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.78
Rot. Bonds3

About 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one

7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 157072301) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
PubChem CID157072301
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(O)ccc5ccccc45)c(C)cc23)CC1
InChIInChI=1S/C25H23N5O3/c1-3-21(32)28-10-12-29(13-11-28)24-19-14-16(2)30(25(33)22(19)26-15-27-24)23-18-7-5-4-6-17(18)8-9-20(23)31/h3-9,14-15,31H,1,10-13H2,2H3
InChIKeySTEUTWZVJKWWER-UHFFFAOYSA-N
XLogP2.78
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)
CID 163881962
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile
CID 158127926
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 159339570
1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019158
2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 159320896
ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145329387
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[4-[7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134335828
7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
CID 157447131
1-[4-[8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644329

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one (CID 157072301) is 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one is C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(O)ccc5ccccc45)c(C)cc23)CC1.
What is the InChIKey of 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is STEUTWZVJKWWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-3-21(32)28-10-12-29(13-11-28)24-19-14-16(2)30(25(33)22(19)26-15-27-24)23-18-7-5-4-6-17(18)8-9-20(23)31/h3-9,14-15,31H,1,10-13H2,2H3.
What are the key properties of 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?
7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 441.49 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 157072301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).