ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate

C19H27ClN2O3 — CID 11451439

IUPACethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCCC(CCC)N1CC(C(=O)OCC)C(=O)c2c1cc(C)nc2Cl
InChIInChI=1S/C19H27ClN2O3/c1-5-8-13(9-6-2)22-11-14(19(24)25-7-3)17(23)16-15(22)10-12(4)21-18(16)20/h10,13-14H,5-9,11H2,1-4H3
InChIKeyZSEPWKVPNXRXAV-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.19
Rot. Bonds7

About ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate

ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 11451439) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID11451439
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nameethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCCC(CCC)N1CC(C(=O)OCC)C(=O)c2c1cc(C)nc2Cl
InChIInChI=1S/C19H27ClN2O3/c1-5-8-13(9-6-2)22-11-14(19(24)25-7-3)17(23)16-15(22)10-12(4)21-18(16)20/h10,13-14H,5-9,11H2,1-4H3
InChIKeyZSEPWKVPNXRXAV-UHFFFAOYSA-N
XLogP4.19
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate (CID 11451439) is ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate is CCCC(CCC)N1CC(C(=O)OCC)C(=O)c2c1cc(C)nc2Cl.
What is the InChIKey of ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is ZSEPWKVPNXRXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-5-8-13(9-6-2)22-11-14(19(24)25-7-3)17(23)16-15(22)10-12(4)21-18(16)20/h10,13-14H,5-9,11H2,1-4H3.
What are the key properties of ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate?
ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 366.89 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 11451439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).