[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

C23H22ClN7O2 — CID 76512559

IUPAC[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2C3CCC2COC3)n1
InChIInChI=1S/C23H22ClN7O2/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)17-7-13-3-2-4-16(24)18(13)19(30-17)23(32)31-14-5-6-15(31)9-33-8-14/h2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H2,25,26,27,28,29)
InChIKeyVATKFTVLKOINMB-UHFFFAOYSA-N
MW463.93 g/mol
LogP3.73
Rot. Bonds4

About [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 76512559) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID76512559
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2C3CCC2COC3)n1
InChIInChI=1S/C23H22ClN7O2/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)17-7-13-3-2-4-16(24)18(13)19(30-17)23(32)31-14-5-6-15(31)9-33-8-14/h2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H2,25,26,27,28,29)
InChIKeyVATKFTVLKOINMB-UHFFFAOYSA-N
XLogP3.73
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

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Related Compounds

(3-chlorophenyl)-[2-(1H-indol-4-yl)-8,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]methanone
CID 172465911
8-Chloro-2-phenyl-3-[(1S)-1-[[9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl]amino]ethyl]-1(2H)-isoquinolinone
CID 66607709
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 69097638
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 69097640
N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69097655
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097751
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 69097753
[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 77602820
[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 77602821
N-[1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 77602836
[8-chloro-3-[1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 77602925
[8-chloro-3-[1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 77602927

Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 76512559) is [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2C3CCC2COC3)n1.
What is the InChIKey of [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is VATKFTVLKOINMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)17-7-13-3-2-4-16(24)18(13)19(30-17)23(32)31-14-5-6-15(31)9-33-8-14/h2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H2,25,26,27,28,29).
What are the key properties of [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 463.93 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 76512559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).