(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H22N4O2 — CID 99930615

IUPAC(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1Cc1cnc(N2CCCC2)nc1
InChIInChI=1S/C19H22N4O2/c24-18(25)17-9-15-5-1-2-6-16(15)13-23(17)12-14-10-20-19(21-11-14)22-7-3-4-8-22/h1-2,5-6,10-11,17H,3-4,7-9,12-13H2,(H,24,25)/t17-/m1/s1
InChIKeySDMZFMQALWSJJO-QGZVFWFLSA-N
MW338.41 g/mol
LogP2.09
Rot. Bonds4

About (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 99930615) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID99930615
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1Cc1cnc(N2CCCC2)nc1
InChIInChI=1S/C19H22N4O2/c24-18(25)17-9-15-5-1-2-6-16(15)13-23(17)12-14-10-20-19(21-11-14)22-7-3-4-8-22/h1-2,5-6,10-11,17H,3-4,7-9,12-13H2,(H,24,25)/t17-/m1/s1
InChIKeySDMZFMQALWSJJO-QGZVFWFLSA-N
XLogP2.09
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 167799175
[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 4264806
(3S)-2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895999
2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875200
(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99929515
(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895930
2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107044914
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77094995
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 99930615) is (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1Cc1cnc(N2CCCC2)nc1.
What is the InChIKey of (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SDMZFMQALWSJJO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-18(25)17-9-15-5-1-2-6-16(15)13-23(17)12-14-10-20-19(21-11-14)22-7-3-4-8-22/h1-2,5-6,10-11,17H,3-4,7-9,12-13H2,(H,24,25)/t17-/m1/s1.
What are the key properties of (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 99930615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).