2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate

C47H56Br3N7O8 — CID 158440119

IUPAC2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
SMILESCC(C)(C(=O)O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CC(C)(CO)c1cncc(Br)c1.CCOC(=O)C(C)(C)c1cncc(Br)c1.CCOC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C18H20N4O3.C11H14BrNO2.C9H10BrNO2.C9H12BrNO/c1-18(2,16(23)24)14-7-13(8-20-10-14)12-6-11-4-3-5-22(17(19)25)15(11)21-9-12;1-4-15-10(14)11(2,3)8-5-9(12)7-13-6-8;1-2-13-9(12)4-7-3-8(10)6-11-5-7;1-9(2,6-12)7-3-8(10)5-11-4-7/h6-10H,3-5H2,1-2H3,(H2,19,25)(H,23,24);5-7H,4H2,1-3H3;3,5-6H,2,4H2,1H3;3-5,12H,6H2,1-2H3
InChIKeyHCSHGLZYZIXKHP-UHFFFAOYSA-N
MW1086.72 g/mol
LogP9.09
Rot. Bonds11

About 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate

2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate (PubChem CID 158440119) has the molecular formula C47H56Br3N7O8 and a molecular weight of 1086.72 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
PubChem CID158440119
Molecular FormulaC47H56Br3N7O8
Molecular Weight1086.72 g/mol
Exact Mass1083.17
IUPAC Name2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
SMILESCC(C)(C(=O)O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CC(C)(CO)c1cncc(Br)c1.CCOC(=O)C(C)(C)c1cncc(Br)c1.CCOC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C18H20N4O3.C11H14BrNO2.C9H10BrNO2.C9H12BrNO/c1-18(2,16(23)24)14-7-13(8-20-10-14)12-6-11-4-3-5-22(17(19)25)15(11)21-9-12;1-4-15-10(14)11(2,3)8-5-9(12)7-13-6-8;1-2-13-9(12)4-7-3-8(10)6-11-5-7;1-9(2,6-12)7-3-8(10)5-11-4-7/h6-10H,3-5H2,1-2H3,(H2,19,25)(H,23,24);5-7H,4H2,1-3H3;3,5-6H,2,4H2,1H3;3-5,12H,6H2,1-2H3
InChIKeyHCSHGLZYZIXKHP-UHFFFAOYSA-N
XLogP9.09
TPSA220.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.72
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate with MolForge

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Related Compounds

2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;6-[5-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 161763889
2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid
CID 117672595
benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate
CID 157152106
5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;tert-butyl 2-oxo-6-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane;(E)-3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid;molecular hydrogen;hydrobromide
CID 157475162
6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;bis((4S)-4-(5-bromo-3-pyridinyl)pentan-2-one);6-[5-[(2S)-4-oxopentan-2-yl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 157810349
potassium;3-bromo-5-fluoropyridine;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-5-fluoropyridine-4-carboxylate;ethyl 3-bromo-5-fluoropyridine-4-carboxylate;methyl 3-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-5-fluoropyridine-4-carboxylate
CID 159364763
6-Bromospiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclohexane]-2-one;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;methane
CID 159747672
(5aS,11bR)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)
CID 159795868
(5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)
CID 159795869
(5-bromo-3-pyridinyl)methanamine;tert-butyl 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;oxane-4-carboxylic acid
CID 160495356
5-bromo-3-(bromomethyl)pyridin-2-amine;tert-butyl 6-bromo-2-oxospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-1'-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;hydrobromide
CID 160647792
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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate (CID 158440119) is 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate is CC(C)(C(=O)O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CC(C)(CO)c1cncc(Br)c1.CCOC(=O)C(C)(C)c1cncc(Br)c1.CCOC(=O)Cc1cncc(Br)c1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate?
The InChIKey is HCSHGLZYZIXKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.C11H14BrNO2.C9H10BrNO2.C9H12BrNO/c1-18(2,16(23)24)14-7-13(8-20-10-14)12-6-11-4-3-5-22(17(19)25)15(11)21-9-12;1-4-15-10(14)11(2,3)8-5-9(12)7-13-6-8;1-2-13-9(12)4-7-3-8(10)6-11-5-7;1-9(2,6-12)7-3-8(10)5-11-4-7/h6-10H,3-5H2,1-2H3,(H2,19,25)(H,23,24);5-7H,4H2,1-3H3;3,5-6H,2,4H2,1H3;3-5,12H,6H2,1-2H3.
What are the key properties of 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate?
2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate has a molecular weight of 1086.72 g/mol, XLogP of 9.09, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-2-methylpropan-1-ol;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]-2-methylpropanoic acid;ethyl 2-(5-bromo-3-pyridinyl)acetate;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate is sourced from PubChem (CID 158440119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).