tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C21H36N4O3 — CID 175209042

IUPACtert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCN(C)C(O)CNCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C21H36N4O3/c1-21(2,3)28-20(27)25-14-8-9-16-11-12-17(23-19(16)25)10-6-7-13-22-15-18(26)24(4)5/h11-12,18,22,26H,6-10,13-15H2,1-5H3
InChIKeyIKINNYVAZNVZGN-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.56
Rot. Bonds8

About tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 175209042) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID175209042
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCN(C)C(O)CNCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C21H36N4O3/c1-21(2,3)28-20(27)25-14-8-9-16-11-12-17(23-19(16)25)10-6-7-13-22-15-18(26)24(4)5/h11-12,18,22,26H,6-10,13-15H2,1-5H3
InChIKeyIKINNYVAZNVZGN-UHFFFAOYSA-N
XLogP2.56
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 169021469
lithium 5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 168874390
tert-butyl 7-hex-5-enyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134394630
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 53397403
tert-butyl 7-(4-prop-2-enoxybutyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 146551735
tert-butyl 7-[5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]oxypentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 178156106
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]acetate
CID 22319471
tert-butyl 7-[6-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]hexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 142754710
tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 159122698
(3R)-1-[3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propyl]piperidine-3-carboxylic acid
CID 165121279
tert-butyl 7-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134500824
tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 153467939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 175209042) is tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CN(C)C(O)CNCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is IKINNYVAZNVZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-21(2,3)28-20(27)25-14-8-9-16-11-12-17(23-19(16)25)10-6-7-13-22-15-18(26)24(4)5/h11-12,18,22,26H,6-10,13-15H2,1-5H3.
What are the key properties of tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 175209042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).