(3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C22H25N3O3 — CID 70740928

IUPAC(3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CCC(=O)N2CCc3ccccc3C2)C[C@H]1c1ccccn1
InChIInChI=1S/C22H25N3O3/c26-21(25-12-8-16-5-1-2-6-17(16)13-25)9-11-24-14-18(19(15-24)22(27)28)20-7-3-4-10-23-20/h1-7,10,18-19H,8-9,11-15H2,(H,27,28)/t18-,19-/m1/s1
InChIKeyHKJOJVSTHINKAY-RTBURBONSA-N
MW379.46 g/mol
LogP2.16
Rot. Bonds5

About (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 70740928) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID70740928
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CCC(=O)N2CCc3ccccc3C2)C[C@H]1c1ccccn1
InChIInChI=1S/C22H25N3O3/c26-21(25-12-8-16-5-1-2-6-17(16)13-25)9-11-24-14-18(19(15-24)22(27)28)20-7-3-4-10-23-20/h1-7,10,18-19H,8-9,11-15H2,(H,27,28)/t18-,19-/m1/s1
InChIKeyHKJOJVSTHINKAY-RTBURBONSA-N
XLogP2.16
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56816880
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024404
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 70740928) is (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(CCC(=O)N2CCc3ccccc3C2)C[C@H]1c1ccccn1.
What is the InChIKey of (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is HKJOJVSTHINKAY-RTBURBONSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21(25-12-8-16-5-1-2-6-17(16)13-25)9-11-24-14-18(19(15-24)22(27)28)20-7-3-4-10-23-20/h1-7,10,18-19H,8-9,11-15H2,(H,27,28)/t18-,19-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70740928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).