2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid

C18H24N2O4 — CID 154743411

IUPAC2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
SMILESCOc1ccc2c(c1)CN(C1CCCCN(CC(=O)O)C1=O)CC2
InChIInChI=1S/C18H24N2O4/c1-24-15-6-5-13-7-9-19(11-14(13)10-15)16-4-2-3-8-20(18(16)23)12-17(21)22/h5-6,10,16H,2-4,7-9,11-12H2,1H3,(H,21,22)
InChIKeyXIPOZJFDSGPRBE-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.52
Rot. Bonds4

About 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid

2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid (PubChem CID 154743411) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
PubChem CID154743411
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
SMILESCOc1ccc2c(c1)CN(C1CCCCN(CC(=O)O)C1=O)CC2
InChIInChI=1S/C18H24N2O4/c1-24-15-6-5-13-7-9-19(11-14(13)10-15)16-4-2-3-8-20(18(16)23)12-17(21)22/h5-6,10,16H,2-4,7-9,11-12H2,1H3,(H,21,22)
InChIKeyXIPOZJFDSGPRBE-UHFFFAOYSA-N
XLogP1.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 167750028
9-methoxy-1,2,3,4,6,11a-hexahydrobenzo[b]quinolizin-11-one
CID 15521808
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
CID 154744659
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86842865
(3aS,6aS)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
CID 136589388
4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid
CID 146092738
2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
CID 165350864
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
2-[(3S)-3-(4-methylpiperidin-1-yl)-2-oxopiperidin-1-yl]acetic acid
CID 124848989

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid (CID 154743411) is 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid is COc1ccc2c(c1)CN(C1CCCCN(CC(=O)O)C1=O)CC2.
What is the InChIKey of 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid?
The InChIKey is XIPOZJFDSGPRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-24-15-6-5-13-7-9-19(11-14(13)10-15)16-4-2-3-8-20(18(16)23)12-17(21)22/h5-6,10,16H,2-4,7-9,11-12H2,1H3,(H,21,22).
What are the key properties of 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid?
2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid has a molecular weight of 332.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 154743411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).