tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C21H35N3O3 — CID 176962467

IUPACtert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOCCNCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2C
InChIInChI=1S/C21H35N3O3/c1-16-11-14-24(20(25)27-21(2,3)4)19-18(16)10-9-17(23-19)8-6-7-12-22-13-15-26-5/h9-10,16,22H,6-8,11-15H2,1-5H3
InChIKeyWVFBTRUFAKWZCD-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 176962467) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID176962467
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Nametert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOCCNCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2C
InChIInChI=1S/C21H35N3O3/c1-16-11-14-24(20(25)27-21(2,3)4)19-18(16)10-9-17(23-19)8-6-7-12-22-13-15-26-5/h9-10,16,22H,6-8,11-15H2,1-5H3
InChIKeyWVFBTRUFAKWZCD-UHFFFAOYSA-N
XLogP3.89
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 176962467) is tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COCCNCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2C.
What is the InChIKey of tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is WVFBTRUFAKWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-16-11-14-24(20(25)27-21(2,3)4)19-18(16)10-9-17(23-19)8-6-7-12-22-13-15-26-5/h9-10,16,22H,6-8,11-15H2,1-5H3.
What are the key properties of tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(2-methoxyethylamino)butyl]-4-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 176962467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).