2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide

C22H28N4O2 — CID 10861817

IUPAC2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide
SMILESCCCCn1cc(C(=O)NCCN(C)C)c2nc3c(C)cccc3cc2c1=O
InChIInChI=1S/C22H28N4O2/c1-5-6-11-26-14-18(21(27)23-10-12-25(3)4)20-17(22(26)28)13-16-9-7-8-15(2)19(16)24-20/h7-9,13-14H,5-6,10-12H2,1-4H3,(H,23,27)
InChIKeyLXVWVQWTLDEQMC-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.95
Rot. Bonds7

About 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide

2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide (PubChem CID 10861817) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide
PubChem CID10861817
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide
SMILESCCCCn1cc(C(=O)NCCN(C)C)c2nc3c(C)cccc3cc2c1=O
InChIInChI=1S/C22H28N4O2/c1-5-6-11-26-14-18(21(27)23-10-12-25(3)4)20-17(22(26)28)13-16-9-7-8-15(2)19(16)24-20/h7-9,13-14H,5-6,10-12H2,1-4H3,(H,23,27)
InChIKeyLXVWVQWTLDEQMC-UHFFFAOYSA-N
XLogP2.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide?
The IUPAC name of 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide (CID 10861817) is 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide.
What is the SMILES notation for 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide?
The canonical SMILES for 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide is CCCCn1cc(C(=O)NCCN(C)C)c2nc3c(C)cccc3cc2c1=O.
What is the InChIKey of 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide?
The InChIKey is LXVWVQWTLDEQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-5-6-11-26-14-18(21(27)23-10-12-25(3)4)20-17(22(26)28)13-16-9-7-8-15(2)19(16)24-20/h7-9,13-14H,5-6,10-12H2,1-4H3,(H,23,27).
What are the key properties of 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide?
2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxobenzo[b][1,6]naphthyridine-4-carboxamide is sourced from PubChem (CID 10861817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).