(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

C28H34N4O3 — CID 174160460

IUPAC(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(CC3CCOCC3)CC4)cc12
InChIInChI=1S/C28H34N4O3/c1-18-14-29-27-23(18)13-22(15-30-27)21-11-20-4-8-31(16-19-5-9-35-10-6-19)17-25(20)24(12-21)26-3-2-7-32(26)28(33)34/h11-15,19,26H,2-10,16-17H2,1H3,(H,29,30)(H,33,34)/t26-/m0/s1
InChIKeySOCFRMYOEQOTFP-SANMLTNESA-N
MW474.61 g/mol
LogP5.14
Rot. Bonds4

About (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160460) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID174160460
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(CC3CCOCC3)CC4)cc12
InChIInChI=1S/C28H34N4O3/c1-18-14-29-27-23(18)13-22(15-30-27)21-11-20-4-8-31(16-19-5-9-35-10-6-19)17-25(20)24(12-21)26-3-2-7-32(26)28(33)34/h11-15,19,26H,2-10,16-17H2,1H3,(H,29,30)(H,33,34)/t26-/m0/s1
InChIKeySOCFRMYOEQOTFP-SANMLTNESA-N
XLogP5.14
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 174160460) is (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(CC3CCOCC3)CC4)cc12.
What is the InChIKey of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is SOCFRMYOEQOTFP-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N4O3/c1-18-14-29-27-23(18)13-22(15-30-27)21-11-20-4-8-31(16-19-5-9-35-10-6-19)17-25(20)24(12-21)26-3-2-7-32(26)28(33)34/h11-15,19,26H,2-10,16-17H2,1H3,(H,29,30)(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 474.61 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).