2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine

C49H42N6O — CID 157125787

IUPAC2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine
SMILESCc1ccc2c(c1)nc(N)c1ncc(CC3OCc4ccccc43)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C27H23N3.C22H19N3O/c1-18-7-14-23-24-16-20(17-29-26(24)27(28)30-25(23)15-18)9-8-19-10-12-22(13-11-19)21-5-3-2-4-6-21;1-13-6-7-17-18-9-14(11-24-21(18)22(23)25-19(17)8-13)10-20-16-5-3-2-4-15(16)12-26-20/h2-7,10-17H,8-9H2,1H3,(H2,28,30);2-9,11,20H,10,12H2,1H3,(H2,23,25)
InChIKeyAIMKOXKLEZVBIE-UHFFFAOYSA-N
MW730.92 g/mol
LogP10.61
Rot. Bonds6

About 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine

2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine (PubChem CID 157125787) has the molecular formula C49H42N6O and a molecular weight of 730.92 g/mol. Its IUPAC name is 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine
PubChem CID157125787
Molecular FormulaC49H42N6O
Molecular Weight730.92 g/mol
Exact Mass730.34
IUPAC Name2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine
SMILESCc1ccc2c(c1)nc(N)c1ncc(CC3OCc4ccccc43)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C27H23N3.C22H19N3O/c1-18-7-14-23-24-16-20(17-29-26(24)27(28)30-25(23)15-18)9-8-19-10-12-22(13-11-19)21-5-3-2-4-6-21;1-13-6-7-17-18-9-14(11-24-21(18)22(23)25-19(17)8-13)10-20-16-5-3-2-4-15(16)12-26-20/h2-7,10-17H,8-9H2,1H3,(H2,28,30);2-9,11,20H,10,12H2,1H3,(H2,23,25)
InChIKeyAIMKOXKLEZVBIE-UHFFFAOYSA-N
XLogP10.61
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine (CID 157125787) is 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine is Cc1ccc2c(c1)nc(N)c1ncc(CC3OCc4ccccc43)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine?
The InChIKey is AIMKOXKLEZVBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3.C22H19N3O/c1-18-7-14-23-24-16-20(17-29-26(24)27(28)30-25(23)15-18)9-8-19-10-12-22(13-11-19)21-5-3-2-4-6-21;1-13-6-7-17-18-9-14(11-24-21(18)22(23)25-19(17)8-13)10-20-16-5-3-2-4-15(16)12-26-20/h2-7,10-17H,8-9H2,1H3,(H2,28,30);2-9,11,20H,10,12H2,1H3,(H2,23,25).
What are the key properties of 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine?
2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine has a molecular weight of 730.92 g/mol, XLogP of 10.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydro-2-benzofuran-1-ylmethyl)-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-methyl-2-[2-(4-phenylphenyl)ethyl]benzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 157125787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).