2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C14H18N2O3 — CID 65260864

IUPAC2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCNC(=O)CCN1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C14H18N2O3/c1-15-13(17)6-7-16-8-10-4-2-3-5-11(10)12(9-16)14(18)19/h2-5,12H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyBEUDUDLPVLMCLY-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.81
Rot. Bonds4

About 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260864) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260864
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCNC(=O)CCN1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C14H18N2O3/c1-15-13(17)6-7-16-8-10-4-2-3-5-11(10)12(9-16)14(18)19/h2-5,12H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyBEUDUDLPVLMCLY-UHFFFAOYSA-N
XLogP0.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260864) is 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CNC(=O)CCN1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is BEUDUDLPVLMCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15-13(17)6-7-16-8-10-4-2-3-5-11(10)12(9-16)14(18)19/h2-5,12H,6-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).