ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate

C16H20ClN3O3 — CID 175573187

IUPACethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate
SMILESCCCC(CO)Nc1c(C(=O)OCC)c(Cl)nc2cccnc12
InChIInChI=1S/C16H20ClN3O3/c1-3-6-10(9-21)19-14-12(16(22)23-4-2)15(17)20-11-7-5-8-18-13(11)14/h5,7-8,10,21H,3-4,6,9H2,1-2H3,(H,19,20)
InChIKeyDTKFYZDFNGOCDX-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.03
Rot. Bonds7

About ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate

ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate (PubChem CID 175573187) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate
PubChem CID175573187
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Nameethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate
SMILESCCCC(CO)Nc1c(C(=O)OCC)c(Cl)nc2cccnc12
InChIInChI=1S/C16H20ClN3O3/c1-3-6-10(9-21)19-14-12(16(22)23-4-2)15(17)20-11-7-5-8-18-13(11)14/h5,7-8,10,21H,3-4,6,9H2,1-2H3,(H,19,20)
InChIKeyDTKFYZDFNGOCDX-UHFFFAOYSA-N
XLogP3.03
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-chloro-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
CID 1643514
US10174026, Example 88
CID 117637389
Ethyl 4-[(2-hydroxyethyl)amino]quinoline-3-carboxylate
CID 656280
6-Chloro-4-(2-dimethylamino-ethylamino)-quinoline-3-carboxylic acid ethyl ester
CID 725469
4-[8-[[4-[(Dimethylamino)methyl]cyclohexyl]amino]-7-ethoxycarbonyl-1,5-naphthyridin-2-yl]benzoic acid
CID 156009877
Ethyl 4-[(4-aminocyclohexyl)amino]-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridine-3-carboxylate
CID 156011633
ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(2-oxo-1H-pyridin-4-yl)-1,5-naphthyridine-3-carboxylate
CID 156014276
Ethyl 6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156017150
Ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-pyridin-4-yl-1,5-naphthyridine-3-carboxylate
CID 156021830
Ethyl 6-chloro-4-(4-methyl-1-piperazinyl)-3-quinolinecarboxylate
CID 725467
Ethyl 8-chloro-4-{[2-(4-morpholinyl)ethyl]amino}-3-quinolinecarboxylate
CID 1181325
Ethyl 8-chloro-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 1561361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate (CID 175573187) is ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate is CCCC(CO)Nc1c(C(=O)OCC)c(Cl)nc2cccnc12.
What is the InChIKey of ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate?
The InChIKey is DTKFYZDFNGOCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-3-6-10(9-21)19-14-12(16(22)23-4-2)15(17)20-11-7-5-8-18-13(11)14/h5,7-8,10,21H,3-4,6,9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate?
ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate has a molecular weight of 337.81 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 175573187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).