2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid

C21H29N3O3 — CID 122062359

IUPAC2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid
SMILESCCCOc1cccc2c(N3CCCC(N(C)CC(=O)O)CC3)ccnc12
InChIInChI=1S/C21H29N3O3/c1-3-14-27-19-8-4-7-17-18(9-11-22-21(17)19)24-12-5-6-16(10-13-24)23(2)15-20(25)26/h4,7-9,11,16H,3,5-6,10,12-15H2,1-2H3,(H,25,26)
InChIKeyWQRGUMPJHCCUBN-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.40
Rot. Bonds7

About 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid

2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid (PubChem CID 122062359) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid
PubChem CID122062359
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid
SMILESCCCOc1cccc2c(N3CCCC(N(C)CC(=O)O)CC3)ccnc12
InChIInChI=1S/C21H29N3O3/c1-3-14-27-19-8-4-7-17-18(9-11-22-21(17)19)24-12-5-6-16(10-13-24)23(2)15-20(25)26/h4,7-9,11,16H,3,5-6,10,12-15H2,1-2H3,(H,25,26)
InChIKeyWQRGUMPJHCCUBN-UHFFFAOYSA-N
XLogP3.40
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid (CID 122062359) is 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid is CCCOc1cccc2c(N3CCCC(N(C)CC(=O)O)CC3)ccnc12.
What is the InChIKey of 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid?
The InChIKey is WQRGUMPJHCCUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-14-27-19-8-4-7-17-18(9-11-22-21(17)19)24-12-5-6-16(10-13-24)23(2)15-20(25)26/h4,7-9,11,16H,3,5-6,10,12-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid?
2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid has a molecular weight of 371.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 122062359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).