propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate

C20H18N4O2 — CID 50836623

IUPACpropyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCCCOC(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C#N)c1
InChIInChI=1S/C20H18N4O2/c1-3-9-26-20(25)17-12-22-19-16(8-7-13(2)23-19)18(17)24-15-6-4-5-14(10-15)11-21/h4-8,10,12H,3,9H2,1-2H3,(H,22,23,24)
InChIKeyKBVMMDGWSWHDHK-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.12
Rot. Bonds5

About propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate

propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate (PubChem CID 50836623) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
PubChem CID50836623
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Namepropyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCCCOC(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C#N)c1
InChIInChI=1S/C20H18N4O2/c1-3-9-26-20(25)17-12-22-19-16(8-7-13(2)23-19)18(17)24-15-6-4-5-14(10-15)11-21/h4-8,10,12H,3,9H2,1-2H3,(H,22,23,24)
InChIKeyKBVMMDGWSWHDHK-UHFFFAOYSA-N
XLogP4.12
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 4-(3-ethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836368
propyl 4-anilino-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836366
propyl 4-(3,4-dimethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836411
propyl 4-(4-chloroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063644
propyl 4-(3-chloro-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836585
propyl 4-(2,3-dihydro-1H-inden-5-ylamino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836649
propyl 4-(2-hydroxy-4-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836500
methyl 4-(3-ethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063443
propan-2-yl 4-(4-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063553
methyl 4-(3-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132008
ethyl 4-(3-chloro-4-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258432
ethyl 7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate
CID 19258365

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate (CID 50836623) is propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate is CCCOC(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C#N)c1.
What is the InChIKey of propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is KBVMMDGWSWHDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-3-9-26-20(25)17-12-22-19-16(8-7-13(2)23-19)18(17)24-15-6-4-5-14(10-15)11-21/h4-8,10,12H,3,9H2,1-2H3,(H,22,23,24).
What are the key properties of propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 50836623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).