2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid

C18H21ClN2O2 — CID 120953605

IUPAC2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2ccc(Cl)c3cccnc23)CC1
InChIInChI=1S/C18H21ClN2O2/c19-16-6-5-14(18-15(16)4-1-8-20-18)12-21-9-2-3-13(7-10-21)11-17(22)23/h1,4-6,8,13H,2-3,7,9-12H2,(H,22,23)
InChIKeyKIZLRAVSJTUTQO-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.96
Rot. Bonds4

About 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid

2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid (PubChem CID 120953605) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid
PubChem CID120953605
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2ccc(Cl)c3cccnc23)CC1
InChIInChI=1S/C18H21ClN2O2/c19-16-6-5-14(18-15(16)4-1-8-20-18)12-21-9-2-3-13(7-10-21)11-17(22)23/h1,4-6,8,13H,2-3,7,9-12H2,(H,22,23)
InChIKeyKIZLRAVSJTUTQO-UHFFFAOYSA-N
XLogP3.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
5-chloro-8-[(4-cyclopentylpiperazin-1-yl)methyl]quinoline
CID 55852938
2-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55827715
1-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-3-yl]ethanamine
CID 115741490
1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 115960560
(2S)-1-[(5-chloroquinolin-8-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 95299069
2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid
CID 79608115
1-[(5-chloroquinolin-8-yl)methyl]-4-methylpiperidin-3-amine
CID 115959704
5-chloro-8-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline
CID 87016276
1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 115960548
2-[1-[(2-cyano-3-pyridinyl)methyl]piperidin-3-yl]acetic acid
CID 62893419
1-[(5-chloroquinolin-8-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354702

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid (CID 120953605) is 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid is O=C(O)CC1CCCN(Cc2ccc(Cl)c3cccnc23)CC1.
What is the InChIKey of 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid?
The InChIKey is KIZLRAVSJTUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c19-16-6-5-14(18-15(16)4-1-8-20-18)12-21-9-2-3-13(7-10-21)11-17(22)23/h1,4-6,8,13H,2-3,7,9-12H2,(H,22,23).
What are the key properties of 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid?
2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid has a molecular weight of 332.83 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 120953605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).