8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one

C29H29ClN6O3 — CID 66615529

IUPAC8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(Cl)c3c2=O)cc1
InChIInChI=1S/C29H29ClN6O3/c1-18(34-27-26-28(32-16-31-27)36(17-33-26)24-8-3-4-13-39-24)23-14-20-6-5-7-22(30)25(20)29(37)35(23)15-19-9-11-21(38-2)12-10-19/h5-7,9-12,14,16-18,24H,3-4,8,13,15H2,1-2H3,(H,31,32,34)/t18-,24?/m0/s1
InChIKeyUSFNKWBLOHXQAT-VEXWJQHLSA-N
MW545.04 g/mol
LogP5.72
Rot. Bonds7

About 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one

8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one (PubChem CID 66615529) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one
PubChem CID66615529
Molecular FormulaC29H29ClN6O3
Molecular Weight545.04 g/mol
Exact Mass544.20
IUPAC Name8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(Cl)c3c2=O)cc1
InChIInChI=1S/C29H29ClN6O3/c1-18(34-27-26-28(32-16-31-27)36(17-33-26)24-8-3-4-13-39-24)23-14-20-6-5-7-22(30)25(20)29(37)35(23)15-19-9-11-21(38-2)12-10-19/h5-7,9-12,14,16-18,24H,3-4,8,13,15H2,1-2H3,(H,31,32,34)/t18-,24?/m0/s1
InChIKeyUSFNKWBLOHXQAT-VEXWJQHLSA-N
XLogP5.72
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one (CID 66615529) is 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one is COc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(Cl)c3c2=O)cc1.
What is the InChIKey of 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one?
The InChIKey is USFNKWBLOHXQAT-VEXWJQHLSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-18(34-27-26-28(32-16-31-27)36(17-33-26)24-8-3-4-13-39-24)23-14-20-6-5-7-22(30)25(20)29(37)35(23)15-19-9-11-21(38-2)12-10-19/h5-7,9-12,14,16-18,24H,3-4,8,13,15H2,1-2H3,(H,31,32,34)/t18-,24?/m0/s1.
What are the key properties of 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one?
8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one has a molecular weight of 545.04 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 66615529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).