2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

C14H17N5O2 — CID 154869204

IUPAC2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCn1nnc(CN2Cc3ccccc3C[C@H]2CC(=O)O)n1
InChIInChI=1S/C14H17N5O2/c1-18-16-13(15-17-18)9-19-8-11-5-3-2-4-10(11)6-12(19)7-14(20)21/h2-5,12H,6-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyCALZLXGLERHCMR-LBPRGKRZSA-N
MW287.32 g/mol
LogP0.61
Rot. Bonds4

About 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 154869204) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID154869204
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCn1nnc(CN2Cc3ccccc3C[C@H]2CC(=O)O)n1
InChIInChI=1S/C14H17N5O2/c1-18-16-13(15-17-18)9-19-8-11-5-3-2-4-10(11)6-12(19)7-14(20)21/h2-5,12H,6-9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyCALZLXGLERHCMR-LBPRGKRZSA-N
XLogP0.61
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 154869204) is 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is Cn1nnc(CN2Cc3ccccc3C[C@H]2CC(=O)O)n1.
What is the InChIKey of 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is CALZLXGLERHCMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-18-16-13(15-17-18)9-19-8-11-5-3-2-4-10(11)6-12(19)7-14(20)21/h2-5,12H,6-9H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 154869204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).