2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H23NO2 — CID 65061972

IUPAC2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(C)C(C)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-4-11(2)12(3)17-10-14-8-6-5-7-13(14)9-15(17)16(18)19/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyPSBNUDDRVSTYSC-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.93
Rot. Bonds4

About 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65061972) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65061972
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(C)C(C)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-4-11(2)12(3)17-10-14-8-6-5-7-13(14)9-15(17)16(18)19/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyPSBNUDDRVSTYSC-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
2-(1-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65062071
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061393
2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061827
2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 55126274
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895874
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65061972) is 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCC(C)C(C)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PSBNUDDRVSTYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-11(2)12(3)17-10-14-8-6-5-7-13(14)9-15(17)16(18)19/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65061972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).