2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

C29H36N4 — CID 58213469

IUPAC2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(C(C)CC(C)CN(C)C)cc3)cc12
InChIInChI=1S/C29H36N4/c1-19-6-13-25-26-16-23(17-31-28(26)29(30)32-27(25)15-19)8-7-22-9-11-24(12-10-22)21(3)14-20(2)18-33(4)5/h6,9-13,15-17,20-21H,7-8,14,18H2,1-5H3,(H2,30,32)
InChIKeyDOPKJRKHZIZWSM-UHFFFAOYSA-N
MW440.64 g/mol
LogP6.15
Rot. Bonds8

About 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (PubChem CID 58213469) has the molecular formula C29H36N4 and a molecular weight of 440.64 g/mol. Its IUPAC name is 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
PubChem CID58213469
Molecular FormulaC29H36N4
Molecular Weight440.64 g/mol
Exact Mass440.29
IUPAC Name2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(C(C)CC(C)CN(C)C)cc3)cc12
InChIInChI=1S/C29H36N4/c1-19-6-13-25-26-16-23(17-31-28(26)29(30)32-27(25)15-19)8-7-22-9-11-24(12-10-22)21(3)14-20(2)18-33(4)5/h6,9-13,15-17,20-21H,7-8,14,18H2,1-5H3,(H2,30,32)
InChIKeyDOPKJRKHZIZWSM-UHFFFAOYSA-N
XLogP6.15
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (CID 58213469) is 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(C(C)CC(C)CN(C)C)cc3)cc12.
What is the InChIKey of 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The InChIKey is DOPKJRKHZIZWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4/c1-19-6-13-25-26-16-23(17-31-28(26)29(30)32-27(25)15-19)8-7-22-9-11-24(12-10-22)21(3)14-20(2)18-33(4)5/h6,9-13,15-17,20-21H,7-8,14,18H2,1-5H3,(H2,30,32).
What are the key properties of 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine has a molecular weight of 440.64 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-(dimethylamino)-4-methylpentan-2-yl]phenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 58213469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).