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

C21H23N3O2 — CID 170022165

IUPAC(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5)c3)COCC4)cc12
InChIInChI=1S/C21H23N3O2/c1-13-9-23-21-17(13)8-16(10-24-21)15-6-14-2-4-25-11-19(14)18(7-15)20-12-26-5-3-22-20/h6-10,20,22H,2-5,11-12H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyGCXDNZNAYKCQMR-FQEVSTJZSA-N
MW349.43 g/mol
LogP3.27
Rot. Bonds2

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

(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine (PubChem CID 170022165) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine
PubChem CID170022165
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5)c3)COCC4)cc12
InChIInChI=1S/C21H23N3O2/c1-13-9-23-21-17(13)8-16(10-24-21)15-6-14-2-4-25-11-19(14)18(7-15)20-12-26-5-3-22-20/h6-10,20,22H,2-5,11-12H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyGCXDNZNAYKCQMR-FQEVSTJZSA-N
XLogP3.27
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine?
The IUPAC name of (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine (CID 170022165) is (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine.
What is the SMILES notation for (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine?
The canonical SMILES for (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5)c3)COCC4)cc12.
What is the InChIKey of (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine?
The InChIKey is GCXDNZNAYKCQMR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-9-23-21-17(13)8-16(10-24-21)15-6-14-2-4-25-11-19(14)18(7-15)20-12-26-5-3-22-20/h6-10,20,22H,2-5,11-12H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine?
(3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine has a molecular weight of 349.43 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]morpholine is sourced from PubChem (CID 170022165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).