8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one

C21H27N3O2 — CID 138651245

IUPAC8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one
SMILESCc1cc2c3ccc(OCC(C)CC(C)N)c(C)c3c(=O)n(C)c2cn1
InChIInChI=1S/C21H27N3O2/c1-12(8-13(2)22)11-26-19-7-6-16-17-9-14(3)23-10-18(17)24(5)21(25)20(16)15(19)4/h6-7,9-10,12-13H,8,11,22H2,1-5H3
InChIKeyYXNAHEZLSARQRF-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.46
Rot. Bonds5

About 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one

8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one (PubChem CID 138651245) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one
PubChem CID138651245
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one
SMILESCc1cc2c3ccc(OCC(C)CC(C)N)c(C)c3c(=O)n(C)c2cn1
InChIInChI=1S/C21H27N3O2/c1-12(8-13(2)22)11-26-19-7-6-16-17-9-14(3)23-10-18(17)24(5)21(25)20(16)15(19)4/h6-7,9-10,12-13H,8,11,22H2,1-5H3
InChIKeyYXNAHEZLSARQRF-UHFFFAOYSA-N
XLogP3.46
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one?
The IUPAC name of 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one (CID 138651245) is 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one.
What is the SMILES notation for 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one?
The canonical SMILES for 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one is Cc1cc2c3ccc(OCC(C)CC(C)N)c(C)c3c(=O)n(C)c2cn1.
What is the InChIKey of 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one?
The InChIKey is YXNAHEZLSARQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-12(8-13(2)22)11-26-19-7-6-16-17-9-14(3)23-10-18(17)24(5)21(25)20(16)15(19)4/h6-7,9-10,12-13H,8,11,22H2,1-5H3.
What are the key properties of 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one?
8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one has a molecular weight of 353.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-amino-2-methylpentoxy)-2,5,7-trimethylbenzo[c][1,7]naphthyridin-6-one is sourced from PubChem (CID 138651245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).