[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

C24H25ClN4O3 — CID 168973188

IUPAC[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
SMILESO=C(N1CCc2cc(-c3cnc4[nH]cc(Cl)c4c3)cc([C@@H]3COCCN3)c2C1)C1(O)CC1
InChIInChI=1S/C24H25ClN4O3/c25-20-11-28-22-18(20)9-16(10-27-22)15-7-14-1-5-29(23(30)24(31)2-3-24)12-19(14)17(8-15)21-13-32-6-4-26-21/h7-11,21,26,31H,1-6,12-13H2,(H,27,28)/t21-/m0/s1
InChIKeyFHTZMXJTWWFOPK-NRFANRHFSA-N
MW452.94 g/mol
LogP2.95
Rot. Bonds3

About [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

[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 (PubChem CID 168973188) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID168973188
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name[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
SMILESO=C(N1CCc2cc(-c3cnc4[nH]cc(Cl)c4c3)cc([C@@H]3COCCN3)c2C1)C1(O)CC1
InChIInChI=1S/C24H25ClN4O3/c25-20-11-28-22-18(20)9-16(10-27-22)15-7-14-1-5-29(23(30)24(31)2-3-24)12-19(14)17(8-15)21-13-32-6-4-26-21/h7-11,21,26,31H,1-6,12-13H2,(H,27,28)/t21-/m0/s1
InChIKeyFHTZMXJTWWFOPK-NRFANRHFSA-N
XLogP2.95
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(1-hydroxycyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973140
[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
(4,4-difluoropiperidin-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 170012797
[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
(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
[(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
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
(2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 164912840
[(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
[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
(4-methoxy-2,2-dimethylpyrrolidin-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 168973266

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N1CCc2cc(-c3cnc4[nH]cc(Cl)c4c3)cc([C@@H]3COCCN3)c2C1)C1(O)CC1.
What is the InChIKey of [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?
The InChIKey is FHTZMXJTWWFOPK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c25-20-11-28-22-18(20)9-16(10-27-22)15-7-14-1-5-29(23(30)24(31)2-3-24)12-19(14)17(8-15)21-13-32-6-4-26-21/h7-11,21,26,31H,1-6,12-13H2,(H,27,28)/t21-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 452.94 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 168973188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).