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

C21H23N3O — CID 177072471

IUPAC3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2ncc(-c3cc4c(c(C5CCNC5)c3)COCC4)cc12
InChIInChI=1S/C21H23N3O/c1-13-9-23-21-18(13)8-17(11-24-21)16-6-14-3-5-25-12-20(14)19(7-16)15-2-4-22-10-15/h6-9,11,15,22H,2-5,10,12H2,1H3,(H,23,24)
InChIKeyAYKBUXVXSOKTQJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.69
Rot. Bonds2

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

3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 177072471) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID177072471
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2ncc(-c3cc4c(c(C5CCNC5)c3)COCC4)cc12
InChIInChI=1S/C21H23N3O/c1-13-9-23-21-18(13)8-17(11-24-21)16-6-14-3-5-25-12-20(14)19(7-16)15-2-4-22-10-15/h6-9,11,15,22H,2-5,10,12H2,1H3,(H,23,24)
InChIKeyAYKBUXVXSOKTQJ-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-1H-pyrrolo[2,3-b]pyridine
CID 164912704
(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine
CID 170022165
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
7-methyl-2-[8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-6-yl]-5H-pyrrolo[2,3-b]pyrazine
CID 164913253
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
[4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol
CID 170022338
N,N-dimethyl-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-8-yl]methanamine
CID 164912862
tert-butyl (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-5-yl]pyrrolidine-1-carboxylate
CID 164913197
5-[8-(4-fluoropyrrolidin-2-yl)-1H-isochromen-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
CID 171606716
6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2,3,4-tetrahydroisoquinoline
CID 175819836
[(3R)-3-methoxypyrrolidin-1-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 168972961

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine (CID 177072471) is 3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1c[nH]c2ncc(-c3cc4c(c(C5CCNC5)c3)COCC4)cc12.
What is the InChIKey of 3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AYKBUXVXSOKTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-13-9-23-21-18(13)8-17(11-24-21)16-6-14-3-5-25-12-20(14)19(7-16)15-2-4-22-10-15/h6-9,11,15,22H,2-5,10,12H2,1H3,(H,23,24).
What are the key properties of 3-methyl-5-(8-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine?
3-methyl-5-(8-pyrrolidin-3-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 3.69, 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-pyrrolidin-3-yl-3,4-dihydro-1H-isochromen-6-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 177072471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).