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

C24H25N7O2 — CID 69097747

IUPAC[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(C(=O)N3C4CCC3COC4)c12
InChIInChI=1S/C24H25N7O2/c1-13(30-23-21-22(26-11-25-21)27-12-28-23)19-8-15-4-3-5-18(20(15)14(2)29-19)24(32)31-16-6-7-17(31)10-33-9-16/h3-5,8,11-13,16-17H,6-7,9-10H2,1-2H3,(H2,25,26,27,28,30)/t13-,16?,17?/m0/s1
InChIKeyZIZAHVHXQRHAAA-IGEOTXOUSA-N
MW443.51 g/mol
LogP3.39
Rot. Bonds4

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

[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 69097747) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID69097747
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(C(=O)N3C4CCC3COC4)c12
InChIInChI=1S/C24H25N7O2/c1-13(30-23-21-22(26-11-25-21)27-12-28-23)19-8-15-4-3-5-18(20(15)14(2)29-19)24(32)31-16-6-7-17(31)10-33-9-16/h3-5,8,11-13,16-17H,6-7,9-10H2,1-2H3,(H2,25,26,27,28,30)/t13-,16?,17?/m0/s1
InChIKeyZIZAHVHXQRHAAA-IGEOTXOUSA-N
XLogP3.39
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 123428572
N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 163979610
N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 78032857
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008918
N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57329864
N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
CID 68751254
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615572
N-[1-[8-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[1-[8-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 162263088
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 69097747) is [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is Cc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(C(=O)N3C4CCC3COC4)c12.
What is the InChIKey of [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is ZIZAHVHXQRHAAA-IGEOTXOUSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-13(30-23-21-22(26-11-25-21)27-12-28-23)19-8-15-4-3-5-18(20(15)14(2)29-19)24(32)31-16-6-7-17(31)10-33-9-16/h3-5,8,11-13,16-17H,6-7,9-10H2,1-2H3,(H2,25,26,27,28,30)/t13-,16?,17?/m0/s1.
What are the key properties of [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 443.51 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 69097747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).