6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride

C78H88BrClN12O12 — CID 160794278

IUPAC6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESC1=C(c2ccccc2)CCNC1.CCOC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.CCOC(=O)CCc1cnc2c(c1)CCC(=O)N2.Cl.O=C(O)CCc1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1.O=C1CCc2cc(CCC(=O)N3CC=C(c4ccccc4)CC3)cnc2N1.[H][H]
InChIInChI=1S/C22H23N3O2.C13H16N2O3.C13H14N2O3.C11H12N2O3.C11H13N.C8H7BrN2O.ClH.H2/c26-20-8-7-19-14-16(15-23-22(19)24-20)6-9-21(27)25-12-10-18(11-13-25)17-4-2-1-3-5-17;2*1-2-18-12(17)6-3-9-7-10-4-5-11(16)15-13(10)14-8-9;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;1-2-4-10(5-3-1)11-6-8-12-9-7-11;9-6-3-5-1-2-7(12)11-8(5)10-4-6;;/h1-5,10,14-15H,6-9,11-13H2,(H,23,24,26);7-8H,2-6H2,1H3,(H,14,15,16);3,6-8H,2,4-5H2,1H3,(H,14,15,16);5-6H,1-4H2,(H,15,16)(H,12,13,14);1-6,12H,7-9H2;3-4H,1-2H2,(H,10,11,12);2*1H/b;;6-3+;;;;;
InChIKeyKCGZKUXZKMQXSM-SDVLHYKXSA-N
MW1500.99 g/mol
LogP11.66
Rot. Bonds15

About 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride

6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride (PubChem CID 160794278) has the molecular formula C78H88BrClN12O12 and a molecular weight of 1500.99 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride
PubChem CID160794278
Molecular FormulaC78H88BrClN12O12
Molecular Weight1500.99 g/mol
Exact Mass1498.55
IUPAC Name6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESC1=C(c2ccccc2)CCNC1.CCOC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.CCOC(=O)CCc1cnc2c(c1)CCC(=O)N2.Cl.O=C(O)CCc1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1.O=C1CCc2cc(CCC(=O)N3CC=C(c4ccccc4)CC3)cnc2N1.[H][H]
InChIInChI=1S/C22H23N3O2.C13H16N2O3.C13H14N2O3.C11H12N2O3.C11H13N.C8H7BrN2O.ClH.H2/c26-20-8-7-19-14-16(15-23-22(19)24-20)6-9-21(27)25-12-10-18(11-13-25)17-4-2-1-3-5-17;2*1-2-18-12(17)6-3-9-7-10-4-5-11(16)15-13(10)14-8-9;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;1-2-4-10(5-3-1)11-6-8-12-9-7-11;9-6-3-5-1-2-7(12)11-8(5)10-4-6;;/h1-5,10,14-15H,6-9,11-13H2,(H,23,24,26);7-8H,2-6H2,1H3,(H,14,15,16);3,6-8H,2,4-5H2,1H3,(H,14,15,16);5-6H,1-4H2,(H,15,16)(H,12,13,14);1-6,12H,7-9H2;3-4H,1-2H2,(H,10,11,12);2*1H/b;;6-3+;;;;;
InChIKeyKCGZKUXZKMQXSM-SDVLHYKXSA-N
XLogP11.66
TPSA332.19 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001500.99
LogP ≤ 511.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride?
The IUPAC name of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride (CID 160794278) is 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride.
What is the SMILES notation for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride?
The canonical SMILES for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride is C1=C(c2ccccc2)CCNC1.CCOC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.CCOC(=O)CCc1cnc2c(c1)CCC(=O)N2.Cl.O=C(O)CCc1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(Br)cnc2N1.O=C1CCc2cc(CCC(=O)N3CC=C(c4ccccc4)CC3)cnc2N1.[H][H].
What is the InChIKey of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride?
The InChIKey is KCGZKUXZKMQXSM-SDVLHYKXSA-N. The full InChI is InChI=1S/C22H23N3O2.C13H16N2O3.C13H14N2O3.C11H12N2O3.C11H13N.C8H7BrN2O.ClH.H2/c26-20-8-7-19-14-16(15-23-22(19)24-20)6-9-21(27)25-12-10-18(11-13-25)17-4-2-1-3-5-17;2*1-2-18-12(17)6-3-9-7-10-4-5-11(16)15-13(10)14-8-9;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;1-2-4-10(5-3-1)11-6-8-12-9-7-11;9-6-3-5-1-2-7(12)11-8(5)10-4-6;;/h1-5,10,14-15H,6-9,11-13H2,(H,23,24,26);7-8H,2-6H2,1H3,(H,14,15,16);3,6-8H,2,4-5H2,1H3,(H,14,15,16);5-6H,1-4H2,(H,15,16)(H,12,13,14);1-6,12H,7-9H2;3-4H,1-2H2,(H,10,11,12);2*1H/b;;6-3+;;;;;.
What are the key properties of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride?
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride has a molecular weight of 1500.99 g/mol, XLogP of 11.66, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethyl 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoate;ethyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate;molecular hydrogen;3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanoic acid;6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-phenyl-1,2,3,6-tetrahydropyridine;hydrochloride is sourced from PubChem (CID 160794278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).