4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide

C15H19BrN2O3 — CID 123669223

IUPAC4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
SMILESO=C(NC1CCOCC1O)c1cc(Br)c2c(n1)CCCC2
InChIInChI=1S/C15H19BrN2O3/c16-10-7-13(17-11-4-2-1-3-9(10)11)15(20)18-12-5-6-21-8-14(12)19/h7,12,14,19H,1-6,8H2,(H,18,20)
InChIKeyNXNBGBAECZAFEA-UHFFFAOYSA-N
MW355.23 g/mol
LogP1.60
Rot. Bonds2

About 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide

4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide (PubChem CID 123669223) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
PubChem CID123669223
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
SMILESO=C(NC1CCOCC1O)c1cc(Br)c2c(n1)CCCC2
InChIInChI=1S/C15H19BrN2O3/c16-10-7-13(17-11-4-2-1-3-9(10)11)15(20)18-12-5-6-21-8-14(12)19/h7,12,14,19H,1-6,8H2,(H,18,20)
InChIKeyNXNBGBAECZAFEA-UHFFFAOYSA-N
XLogP1.60
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767685
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(imidazo[1,2-a]pyridin-7-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767683
4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54768007
lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide
CID 159917534
N-[(3S,4S)-3-hydroxyoxan-4-yl]-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide
CID 134309149
7-[(3-fluoro-4-propanoylphenyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 159519035
7-[[4-(cyclopentylmethylcarbamoyl)-3-fluorophenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146499960
N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-pyrrolidin-1-ylbenzamide
CID 91761594
7-[[3-fluoro-4-[2-(4-hydroxyphenyl)acetyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 160882252
N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 142503659
tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate
CID 142503745
tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88875802

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide (CID 123669223) is 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide is O=C(NC1CCOCC1O)c1cc(Br)c2c(n1)CCCC2.
What is the InChIKey of 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The InChIKey is NXNBGBAECZAFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-10-7-13(17-11-4-2-1-3-9(10)11)15(20)18-12-5-6-21-8-14(12)19/h7,12,14,19H,1-6,8H2,(H,18,20).
What are the key properties of 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide?
4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide has a molecular weight of 355.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide is sourced from PubChem (CID 123669223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).