2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid

C24H24N4O2 — CID 66889785

IUPAC2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(NCC(=O)O)cc3C)cc12
InChIInChI=1S/C24H24N4O2/c1-14-3-8-19-20-11-16(12-27-23(20)24(25)28-21(19)9-14)4-5-17-6-7-18(10-15(17)2)26-13-22(29)30/h3,6-12,26H,4-5,13H2,1-2H3,(H2,25,28)(H,29,30)
InChIKeyBDACUTHZHYXHBJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.26
Rot. Bonds6

About 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid

2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid (PubChem CID 66889785) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid
PubChem CID66889785
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(NCC(=O)O)cc3C)cc12
InChIInChI=1S/C24H24N4O2/c1-14-3-8-19-20-11-16(12-27-23(20)24(25)28-21(19)9-14)4-5-17-6-7-18(10-15(17)2)26-13-22(29)30/h3,6-12,26H,4-5,13H2,1-2H3,(H2,25,28)(H,29,30)
InChIKeyBDACUTHZHYXHBJ-UHFFFAOYSA-N
XLogP4.26
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid?
The IUPAC name of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid (CID 66889785) is 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid?
The canonical SMILES for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid is Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(NCC(=O)O)cc3C)cc12.
What is the InChIKey of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid?
The InChIKey is BDACUTHZHYXHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-14-3-8-19-20-11-16(12-27-23(20)24(25)28-21(19)9-14)4-5-17-6-7-18(10-15(17)2)26-13-22(29)30/h3,6-12,26H,4-5,13H2,1-2H3,(H2,25,28)(H,29,30).
What are the key properties of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid?
2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid is sourced from PubChem (CID 66889785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).