2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C23H27N5O2 — CID 123854860

IUPAC2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1ccc(-c2ccc3c(c2)CNCC3)cc1)c1nn[nH]n1
InChIInChI=1S/C23H27N5O2/c1-2-3-20(23(29)30)21(22-25-27-28-26-22)12-15-4-6-16(7-5-15)18-9-8-17-10-11-24-14-19(17)13-18/h4-9,13,20-21,24H,2-3,10-12,14H2,1H3,(H,29,30)(H,25,26,27,28)
InChIKeyPIIINPWMOBHTEF-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.34
Rot. Bonds8

About 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 123854860) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID123854860
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1ccc(-c2ccc3c(c2)CNCC3)cc1)c1nn[nH]n1
InChIInChI=1S/C23H27N5O2/c1-2-3-20(23(29)30)21(22-25-27-28-26-22)12-15-4-6-16(7-5-15)18-9-8-17-10-11-24-14-19(17)13-18/h4-9,13,20-21,24H,2-3,10-12,14H2,1H3,(H,29,30)(H,25,26,27,28)
InChIKeyPIIINPWMOBHTEF-UHFFFAOYSA-N
XLogP3.34
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(1S)-2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506561
2-[2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123620350
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2S,3S)-3-acetyl-N'-methyl-2-[[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methyl]hexanimidamide
CID 144957465
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506138
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
2-[2-(3-pyridin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123990328
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
(2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid
CID 118506583
2-[2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid
CID 123895226

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 123854860) is 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)C(Cc1ccc(-c2ccc3c(c2)CNCC3)cc1)c1nn[nH]n1.
What is the InChIKey of 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is PIIINPWMOBHTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-2-3-20(23(29)30)21(22-25-27-28-26-22)12-15-4-6-16(7-5-15)18-9-8-17-10-11-24-14-19(17)13-18/h4-9,13,20-21,24H,2-3,10-12,14H2,1H3,(H,29,30)(H,25,26,27,28).
What are the key properties of 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 405.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 123854860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).