7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C23H25N2O5+ — CID 143482601

IUPAC7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1ccc(CNC2=CC(Oc3ccc4c(c3)CC(C(=O)O)CC4)=C[NH+]2O)cc1
InChIInChI=1S/C23H24N2O5/c1-29-19-7-2-15(3-8-19)13-24-22-12-21(14-25(22)28)30-20-9-6-16-4-5-17(23(26)27)10-18(16)11-20/h2-3,6-9,11-12,14,17,24,28H,4-5,10,13H2,1H3,(H,26,27)/p+1
InChIKeyHUFIYYFKZHLTNV-UHFFFAOYSA-O
MW409.46 g/mol
LogP2.02
Rot. Bonds7

About 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 143482601) has the molecular formula C23H25N2O5+ and a molecular weight of 409.46 g/mol. Its IUPAC name is 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID143482601
Molecular FormulaC23H25N2O5+
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1ccc(CNC2=CC(Oc3ccc4c(c3)CC(C(=O)O)CC4)=C[NH+]2O)cc1
InChIInChI=1S/C23H24N2O5/c1-29-19-7-2-15(3-8-19)13-24-22-12-21(14-25(22)28)30-20-9-6-16-4-5-17(23(26)27)10-18(16)11-20/h2-3,6-9,11-12,14,17,24,28H,4-5,10,13H2,1H3,(H,26,27)/p+1
InChIKeyHUFIYYFKZHLTNV-UHFFFAOYSA-O
XLogP2.02
TPSA92.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
(2S)-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 58055283
6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 13439064
methyl N-benzyl-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 23191739
7-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 84620843
2-hydroxy-2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
CID 115511253
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-dimethylbutanoic acid
CID 122127288
methyl N-[4-[[7-(hydroxycarbamoyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenyl]carbamate
CID 123209447
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193922

Frequently Asked Questions

What is the IUPAC name of 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 143482601) is 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is COc1ccc(CNC2=CC(Oc3ccc4c(c3)CC(C(=O)O)CC4)=C[NH+]2O)cc1.
What is the InChIKey of 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is HUFIYYFKZHLTNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O5/c1-29-19-7-2-15(3-8-19)13-24-22-12-21(14-25(22)28)30-20-9-6-16-4-5-17(23(26)27)10-18(16)11-20/h2-3,6-9,11-12,14,17,24,28H,4-5,10,13H2,1H3,(H,26,27)/p+1.
What are the key properties of 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-hydroxy-5-[(4-methoxyphenyl)methylamino]-1H-pyrrol-1-ium-3-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 143482601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).