methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate

C16H17N3O2 — CID 170324606

IUPACmethyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate
SMILESCOC(=O)c1ccc(Nc2cc3c(cn2)CCNC3)cc1
InChIInChI=1S/C16H17N3O2/c1-21-16(20)11-2-4-14(5-3-11)19-15-8-13-9-17-7-6-12(13)10-18-15/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,19)
InChIKeyXLEUEFXHOUGZCA-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.26
Rot. Bonds3

About methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate

methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate (PubChem CID 170324606) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate
PubChem CID170324606
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namemethyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate
SMILESCOC(=O)c1ccc(Nc2cc3c(cn2)CCNC3)cc1
InChIInChI=1S/C16H17N3O2/c1-21-16(20)11-2-4-14(5-3-11)19-15-8-13-9-17-7-6-12(13)10-18-15/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,19)
InChIKeyXLEUEFXHOUGZCA-UHFFFAOYSA-N
XLogP2.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(methylsulfonylmethyl)phenyl]-5,6,7,8-tetrahydro-2,6-naphthyridin-3-amine
CID 170324234
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate
CID 112864531
methyl 4-[[5-[(4-cyanophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164642
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162688
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
methyl 4-[[5-(4-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293630

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate?
The IUPAC name of methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate (CID 170324606) is methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate.
What is the SMILES notation for methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate?
The canonical SMILES for methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate is COC(=O)c1ccc(Nc2cc3c(cn2)CCNC3)cc1.
What is the InChIKey of methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate?
The InChIKey is XLEUEFXHOUGZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-21-16(20)11-2-4-14(5-3-11)19-15-8-13-9-17-7-6-12(13)10-18-15/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,19).
What are the key properties of methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate?
methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate has a molecular weight of 283.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)benzoate is sourced from PubChem (CID 170324606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).