ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate

C19H16BrN3O4 — CID 86726883

IUPACethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)ncc2cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H16BrN3O4/c1-2-26-18(24)17-15(8-13-10-21-16(20)9-14(13)22-17)23-19(25)27-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,25)
InChIKeyPJYFRIXNCILNDF-UHFFFAOYSA-N
MW430.26 g/mol
LogP4.32
Rot. Bonds5

About ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate

ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate (PubChem CID 86726883) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate
PubChem CID86726883
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Nameethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)ncc2cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H16BrN3O4/c1-2-26-18(24)17-15(8-13-10-21-16(20)9-14(13)22-17)23-19(25)27-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,25)
InChIKeyPJYFRIXNCILNDF-UHFFFAOYSA-N
XLogP4.32
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate?
The IUPAC name of ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate (CID 86726883) is ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate is CCOC(=O)c1nc2cc(Br)ncc2cc1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate?
The InChIKey is PJYFRIXNCILNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-2-26-18(24)17-15(8-13-10-21-16(20)9-14(13)22-17)23-19(25)27-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,23,25).
What are the key properties of ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate?
ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate has a molecular weight of 430.26 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3-(phenylmethoxycarbonylamino)-1,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 86726883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).