(2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid

C29H29N5O4 — CID 174160570

IUPAC(2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc5c(c([C@@H]6CCCN6C(=O)O)c4)COCC5)cc23)cn1
InChIInChI=1S/C29H29N5O4/c1-33(2)28(35)25-6-5-18(13-30-25)23-15-32-27-22(23)12-20(14-31-27)19-10-17-7-9-38-16-24(17)21(11-19)26-4-3-8-34(26)29(36)37/h5-6,10-15,26H,3-4,7-9,16H2,1-2H3,(H,31,32)(H,36,37)/t26-/m0/s1
InChIKeyZISSSCVLOLUKNV-SANMLTNESA-N
MW511.58 g/mol
LogP4.88
Rot. Bonds4

About (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160570) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID174160570
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name(2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc5c(c([C@@H]6CCCN6C(=O)O)c4)COCC5)cc23)cn1
InChIInChI=1S/C29H29N5O4/c1-33(2)28(35)25-6-5-18(13-30-25)23-15-32-27-22(23)12-20(14-31-27)19-10-17-7-9-38-16-24(17)21(11-19)26-4-3-8-34(26)29(36)37/h5-6,10-15,26H,3-4,7-9,16H2,1-2H3,(H,31,32)(H,36,37)/t26-/m0/s1
InChIKeyZISSSCVLOLUKNV-SANMLTNESA-N
XLogP4.88
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-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-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid (CID 174160570) is (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid is CN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc5c(c([C@@H]6CCCN6C(=O)O)c4)COCC5)cc23)cn1.
What is the InChIKey of (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is ZISSSCVLOLUKNV-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N5O4/c1-33(2)28(35)25-6-5-18(13-30-25)23-15-32-27-22(23)12-20(14-31-27)19-10-17-7-9-38-16-24(17)21(11-19)26-4-3-8-34(26)29(36)37/h5-6,10-15,26H,3-4,7-9,16H2,1-2H3,(H,31,32)(H,36,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[3-[6-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).