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

C21H23N3O — CID 164912704

IUPAC3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)COCC4)cc12
InChIInChI=1S/C21H23N3O/c1-13-10-23-21-17(13)9-16(11-24-21)15-7-14-4-6-25-12-19(14)18(8-15)20-3-2-5-22-20/h7-11,20,22H,2-6,12H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyKGEYRGKVBYYVHG-FQEVSTJZSA-N
MW333.44 g/mol
LogP4.04
Rot. Bonds2

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

3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 164912704) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID164912704
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)COCC4)cc12
InChIInChI=1S/C21H23N3O/c1-13-10-23-21-17(13)9-16(11-24-21)15-7-14-4-6-25-12-19(14)18(8-15)20-3-2-5-22-20/h7-11,20,22H,2-6,12H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyKGEYRGKVBYYVHG-FQEVSTJZSA-N
XLogP4.04
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine
CID 170022165
7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine
CID 164913253
3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine
CID 177072471
1-[5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropane-1-carbonitrile
CID 171606427
6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 164913166
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
cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170014331
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone
CID 170022507
(5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 164912863
[(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 164912880
6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-ylquinoline
CID 170022006
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 170022496

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine (CID 164912704) is 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)COCC4)cc12.
What is the InChIKey of 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KGEYRGKVBYYVHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O/c1-13-10-23-21-17(13)9-16(11-24-21)15-7-14-4-6-25-12-19(14)18(8-15)20-3-2-5-22-20/h7-11,20,22H,2-6,12H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine?
3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 333.44 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 164912704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).