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

C23H26ClN5O3 — CID 168973077

IUPAC1-[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
SMILESCC(C)(O)C(=O)N1CCc2cc(-c3cnc4[nH]cc(Cl)c4n3)cc([C@@H]3COCCN3)c2C1
InChIInChI=1S/C23H26ClN5O3/c1-23(2,31)22(30)29-5-3-13-7-14(18-10-27-21-20(28-18)17(24)9-26-21)8-15(16(13)11-29)19-12-32-6-4-25-19/h7-10,19,25,31H,3-6,11-12H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyZQNLXQMNZACHBZ-IBGZPJMESA-N
MW455.95 g/mol
LogP2.59
Rot. Bonds3

About 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

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 (PubChem CID 168973077) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID168973077
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name1-[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
SMILESCC(C)(O)C(=O)N1CCc2cc(-c3cnc4[nH]cc(Cl)c4n3)cc([C@@H]3COCCN3)c2C1
InChIInChI=1S/C23H26ClN5O3/c1-23(2,31)22(30)29-5-3-13-7-14(18-10-27-21-20(28-18)17(24)9-26-21)8-15(16(13)11-29)19-12-32-6-4-25-19/h7-10,19,25,31H,3-6,11-12H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyZQNLXQMNZACHBZ-IBGZPJMESA-N
XLogP2.59
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C(=O)N1CCc2cc(-c3cnc4[nH]cc(Cl)c4n3)cc([C@@H]3COCCN3)c2C1.
What is the InChIKey of 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?
The InChIKey is ZQNLXQMNZACHBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-23(2,31)22(30)29-5-3-13-7-14(18-10-27-21-20(28-18)17(24)9-26-21)8-15(16(13)11-29)19-12-32-6-4-25-19/h7-10,19,25,31H,3-6,11-12H2,1-2H3,(H,26,27)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 455.95 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168973077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).