[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone

C26H29ClN6O3 — CID 168973128

IUPAC[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone
SMILESO=C(N1CCc2cc(-c3cnc4[nH]cc(Cl)c4n3)cc([C@@H]3COCCN3)c2C1)N1C[C@H]2CC[C@@H]1CO2
InChIInChI=1S/C26H29ClN6O3/c27-21-9-29-25-24(21)31-22(10-30-25)16-7-15-3-5-32(26(34)33-11-18-2-1-17(33)13-36-18)12-20(15)19(8-16)23-14-35-6-4-28-23/h7-10,17-18,23,28H,1-6,11-14H2,(H,29,30)/t17-,18-,23+/m1/s1
InChIKeyTZNACFFRIDNPEN-PNCHPQGNSA-N
MW509.01 g/mol
LogP3.28
Rot. Bonds2

About [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone

[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone (PubChem CID 168973128) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone.

Molecular Properties

Compound Name[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone
PubChem CID168973128
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone
SMILESO=C(N1CCc2cc(-c3cnc4[nH]cc(Cl)c4n3)cc([C@@H]3COCCN3)c2C1)N1C[C@H]2CC[C@@H]1CO2
InChIInChI=1S/C26H29ClN6O3/c27-21-9-29-25-24(21)31-22(10-30-25)16-7-15-3-5-32(26(34)33-11-18-2-1-17(33)13-36-18)12-20(15)19(8-16)23-14-35-6-4-28-23/h7-10,17-18,23,28H,1-6,11-14H2,(H,29,30)/t17-,18-,23+/m1/s1
InChIKeyTZNACFFRIDNPEN-PNCHPQGNSA-N
XLogP3.28
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone with MolForge

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Related Compounds

[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
CID 170021835
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
CID 170021509
1-[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 168973077
[6-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 170020169
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012841
[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 170012582
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-hydroxycyclopropyl)methanone
CID 168973188
(2,5-dimethylmorpholin-4-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 168973013
[6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 170023824
[(3S)-3-methylmorpholin-4-yl]-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012784
[(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
[(3S)-3-fluoropyrrolidin-1-yl]-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012775

Frequently Asked Questions

What is the IUPAC name of [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone?
The IUPAC name of [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone (CID 168973128) is [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone.
What is the SMILES notation for [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone?
The canonical SMILES for [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone is O=C(N1CCc2cc(-c3cnc4[nH]cc(Cl)c4n3)cc([C@@H]3COCCN3)c2C1)N1C[C@H]2CC[C@@H]1CO2.
What is the InChIKey of [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone?
The InChIKey is TZNACFFRIDNPEN-PNCHPQGNSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c27-21-9-29-25-24(21)31-22(10-30-25)16-7-15-3-5-32(26(34)33-11-18-2-1-17(33)13-36-18)12-20(15)19(8-16)23-14-35-6-4-28-23/h7-10,17-18,23,28H,1-6,11-14H2,(H,29,30)/t17-,18-,23+/m1/s1.
What are the key properties of [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone?
[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone has a molecular weight of 509.01 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone is sourced from PubChem (CID 168973128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).