2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid

C19H26N2O3 — CID 154743327

IUPAC2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
SMILESCc1cc(C)c2c(c1)CN(C1CCCCN(CC(=O)O)C1=O)CC2
InChIInChI=1S/C19H26N2O3/c1-13-9-14(2)16-6-8-20(11-15(16)10-13)17-5-3-4-7-21(19(17)24)12-18(22)23/h9-10,17H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyKNVXXQZDYNHTGG-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.13
Rot. Bonds3

About 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid

2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid (PubChem CID 154743327) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
PubChem CID154743327
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
SMILESCc1cc(C)c2c(c1)CN(C1CCCCN(CC(=O)O)C1=O)CC2
InChIInChI=1S/C19H26N2O3/c1-13-9-14(2)16-6-8-20(11-15(16)10-13)17-5-3-4-7-21(19(17)24)12-18(22)23/h9-10,17H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyKNVXXQZDYNHTGG-UHFFFAOYSA-N
XLogP2.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid
CID 154743411
2-[(3S)-3-(4-methylpiperidin-1-yl)-2-oxopiperidin-1-yl]acetic acid
CID 124848989
2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 167750028
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-(3-butyl-2-oxoazepan-1-yl)acetic acid
CID 173395720
2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 154801862
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 136548680
2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid
CID 13457782
2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 155954311
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid (CID 154743327) is 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid is Cc1cc(C)c2c(c1)CN(C1CCCCN(CC(=O)O)C1=O)CC2.
What is the InChIKey of 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid?
The InChIKey is KNVXXQZDYNHTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13-9-14(2)16-6-8-20(11-15(16)10-13)17-5-3-4-7-21(19(17)24)12-18(22)23/h9-10,17H,3-8,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid?
2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid has a molecular weight of 330.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 154743327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).