5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine

C20H21BrN4O2 — CID 645234

IUPAC5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine
SMILESCN1CCCCc2c1nc1ccccc1c2N.O=C(O)c1cncc(Br)c1
InChIInChI=1S/C14H17N3.C6H4BrNO2/c1-17-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(11)17;7-5-1-4(6(9)10)2-8-3-5/h2-3,6,8H,4-5,7,9H2,1H3,(H2,15,16);1-3H,(H,9,10)
InChIKeyRECXEKJJCGUXFS-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.13
Rot. Bonds1

About 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine

5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine (PubChem CID 645234) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine.

Molecular Properties

Compound Name5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine
PubChem CID645234
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine
SMILESCN1CCCCc2c1nc1ccccc1c2N.O=C(O)c1cncc(Br)c1
InChIInChI=1S/C14H17N3.C6H4BrNO2/c1-17-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(11)17;7-5-1-4(6(9)10)2-8-3-5/h2-3,6,8H,4-5,7,9H2,1H3,(H2,15,16);1-3H,(H,9,10)
InChIKeyRECXEKJJCGUXFS-UHFFFAOYSA-N
XLogP4.13
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine?
The IUPAC name of 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine (CID 645234) is 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine.
What is the SMILES notation for 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine?
The canonical SMILES for 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine is CN1CCCCc2c1nc1ccccc1c2N.O=C(O)c1cncc(Br)c1.
What is the InChIKey of 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine?
The InChIKey is RECXEKJJCGUXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.C6H4BrNO2/c1-17-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(11)17;7-5-1-4(6(9)10)2-8-3-5/h2-3,6,8H,4-5,7,9H2,1H3,(H2,15,16);1-3H,(H,9,10).
What are the key properties of 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine?
5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine has a molecular weight of 429.32 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-3-carboxylic acid;1-methyl-2,3,4,5-tetrahydroazepino[2,3-b]quinolin-6-amine is sourced from PubChem (CID 645234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).