tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C19H26N4O3 — CID 159122698

IUPACtert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CC/N=C/C(C=O)=CN)nc21
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)23-10-4-5-15-6-7-16(22-17(15)23)8-9-21-12-14(11-20)13-24/h6-7,11-13H,4-5,8-10,20H2,1-3H3/b14-11?,21-12+
InChIKeyCBDTWQKMVHLNII-LDSSKFRHSA-N
MW358.44 g/mol
LogP2.42
Rot. Bonds5

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

tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 159122698) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID159122698
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CC/N=C/C(C=O)=CN)nc21
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)23-10-4-5-15-6-7-16(22-17(15)23)8-9-21-12-14(11-20)13-24/h6-7,11-13H,4-5,8-10,20H2,1-3H3/b14-11?,21-12+
InChIKeyCBDTWQKMVHLNII-LDSSKFRHSA-N
XLogP2.42
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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-(4-prop-2-enoxybutyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 146551735
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]acetate
CID 22319471
tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 175209042
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
(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-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134498151
tert-butyl 7-[2-[4-(methoxymethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 139422176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 159122698) is tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(CC/N=C/C(C=O)=CN)nc21.
What is the InChIKey of tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is CBDTWQKMVHLNII-LDSSKFRHSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)23-10-4-5-15-6-7-16(22-17(15)23)8-9-21-12-14(11-20)13-24/h6-7,11-13H,4-5,8-10,20H2,1-3H3/b14-11?,21-12+.
What are the key properties of tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 159122698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).