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

C26H28N4O2 — CID 66890643

IUPAC3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(C(C)NCCC(=O)O)cc3)cc12
InChIInChI=1S/C26H28N4O2/c1-16-3-10-21-22-14-19(15-29-25(22)26(27)30-23(21)13-16)5-4-18-6-8-20(9-7-18)17(2)28-12-11-24(31)32/h3,6-10,13-15,17,28H,4-5,11-12H2,1-2H3,(H2,27,30)(H,31,32)
InChIKeyCWENQCQBTQJCFP-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.58
Rot. Bonds8

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

3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid (PubChem CID 66890643) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid
PubChem CID66890643
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(C(C)NCCC(=O)O)cc3)cc12
InChIInChI=1S/C26H28N4O2/c1-16-3-10-21-22-14-19(15-29-25(22)26(27)30-23(21)13-16)5-4-18-6-8-20(9-7-18)17(2)28-12-11-24(31)32/h3,6-10,13-15,17,28H,4-5,11-12H2,1-2H3,(H2,27,30)(H,31,32)
InChIKeyCWENQCQBTQJCFP-UHFFFAOYSA-N
XLogP4.58
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.58
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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Related Compounds

4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenol
CID 58213550
8-methyl-2-[2-[4-[2-(2-phenylethylamino)ethyl]phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine
CID 67003796
5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenoxy]heptanoic acid
CID 67380152
2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
CID 58213469
2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylanilino]acetic acid
CID 66889785
4-[[2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylbenzoyl]amino]-4-methylpentanoic acid
CID 150331174
phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate
CID 135379407
4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-2-ethyl-3-methylbenzoic acid
CID 67212858
8-methyl-2-[(Z)-3-methylidenehex-4-enyl]benzo[f][1,7]naphthyridin-5-amine
CID 163664371
2-[2-(4-tert-butyl-2-methylphenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
CID 70904890
2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium
CID 126660183
ethyl 3-[5-amino-2-[2-[4-(methoxymethyl)-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoate
CID 67127816

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid?
The IUPAC name of 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid (CID 66890643) is 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid.
What is the SMILES notation for 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid?
The canonical SMILES for 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid is Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(C(C)NCCC(=O)O)cc3)cc12.
What is the InChIKey of 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid?
The InChIKey is CWENQCQBTQJCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16-3-10-21-22-14-19(15-29-25(22)26(27)30-23(21)13-16)5-4-18-6-8-20(9-7-18)17(2)28-12-11-24(31)32/h3,6-10,13-15,17,28H,4-5,11-12H2,1-2H3,(H2,27,30)(H,31,32).
What are the key properties of 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid?
3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid has a molecular weight of 428.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]phenyl]ethylamino]propanoic acid is sourced from PubChem (CID 66890643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).