2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H17N3O2 — CID 62875200

IUPAC2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1ccnc1CN1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-17-7-6-16-14(17)10-18-9-12-5-3-2-4-11(12)8-13(18)15(19)20/h2-7,13H,8-10H2,1H3,(H,19,20)
InChIKeyKXKHTFXINNPPJY-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.43
Rot. Bonds3

About 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 62875200) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID62875200
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1ccnc1CN1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-17-7-6-16-14(17)10-18-9-12-5-3-2-4-11(12)8-13(18)15(19)20/h2-7,13H,8-10H2,1H3,(H,19,20)
InChIKeyKXKHTFXINNPPJY-UHFFFAOYSA-N
XLogP1.43
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 62875200) is 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cn1ccnc1CN1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KXKHTFXINNPPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-17-7-6-16-14(17)10-18-9-12-5-3-2-4-11(12)8-13(18)15(19)20/h2-7,13H,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 62875200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).