1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H26N4O2 — CID 171552452

IUPAC1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cc(OC)nc3cc(-c4cccc5cccc(C)c45)cnc23)CC1
InChIInChI=1S/C27H26N4O2/c1-4-25(32)31-13-11-30(12-14-31)23-16-24(33-3)29-22-15-20(17-28-27(22)23)21-10-6-9-19-8-5-7-18(2)26(19)21/h4-10,15-17H,1,11-14H2,2-3H3
InChIKeyGHLJRESEKWTPGR-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.60
Rot. Bonds4

About 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171552452) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171552452
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cc(OC)nc3cc(-c4cccc5cccc(C)c45)cnc23)CC1
InChIInChI=1S/C27H26N4O2/c1-4-25(32)31-13-11-30(12-14-31)23-16-24(33-3)29-22-15-20(17-28-27(22)23)21-10-6-9-19-8-5-7-18(2)26(19)21/h4-10,15-17H,1,11-14H2,2-3H3
InChIKeyGHLJRESEKWTPGR-UHFFFAOYSA-N
XLogP4.60
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 171552486
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
1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 171552471
1-[4-[2-ethyl-6-(2-methoxyphenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 155667117
1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 171752454
2-fluoro-1-[4-[8-fluoro-2-methoxy-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154990726
1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
CID 167533371
1-[4-[8-(8-chloronaphthalen-1-yl)-2-methoxy-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146433008
1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413643
acetonitrile;2-fluoro-1-[4-[2-methoxy-7-(8-methyl-5,6-dihydronaphthalen-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 165119352
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137150337
N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 175823252

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 171552452) is 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cc(OC)nc3cc(-c4cccc5cccc(C)c45)cnc23)CC1.
What is the InChIKey of 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GHLJRESEKWTPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-4-25(32)31-13-11-30(12-14-31)23-16-24(33-3)29-22-15-20(17-28-27(22)23)21-10-6-9-19-8-5-7-18(2)26(19)21/h4-10,15-17H,1,11-14H2,2-3H3.
What are the key properties of 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 438.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-1,5-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171552452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).