5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine

C23H27N3O2 — CID 170022243

IUPAC5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOCC1CN[C@H](c2cc(-c3cnc4[nH]cc(C)c4c3)cc3c2COCC3)C1
InChIInChI=1S/C23H27N3O2/c1-14-9-25-23-19(14)8-18(11-26-23)17-6-16-3-4-28-13-21(16)20(7-17)22-5-15(10-24-22)12-27-2/h6-9,11,15,22,24H,3-5,10,12-13H2,1-2H3,(H,25,26)/t15?,22-/m0/s1
InChIKeyBOQOZBLPCXQDBV-CEISFSOZSA-N
MW377.49 g/mol
LogP3.91
Rot. Bonds4

About 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine

5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 170022243) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID170022243
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOCC1CN[C@H](c2cc(-c3cnc4[nH]cc(C)c4c3)cc3c2COCC3)C1
InChIInChI=1S/C23H27N3O2/c1-14-9-25-23-19(14)8-18(11-26-23)17-6-16-3-4-28-13-21(16)20(7-17)22-5-15(10-24-22)12-27-2/h6-9,11,15,22,24H,3-5,10,12-13H2,1-2H3,(H,25,26)/t15?,22-/m0/s1
InChIKeyBOQOZBLPCXQDBV-CEISFSOZSA-N
XLogP3.91
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine (CID 170022243) is 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine is COCC1CN[C@H](c2cc(-c3cnc4[nH]cc(C)c4c3)cc3c2COCC3)C1.
What is the InChIKey of 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BOQOZBLPCXQDBV-CEISFSOZSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-14-9-25-23-19(14)8-18(11-26-23)17-6-16-3-4-28-13-21(16)20(7-17)22-5-15(10-24-22)12-27-2/h6-9,11,15,22,24H,3-5,10,12-13H2,1-2H3,(H,25,26)/t15?,22-/m0/s1.
What are the key properties of 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 377.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 170022243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).