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

C29H28ClN7O3 — CID 69097634

IUPAC[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)N5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C29H28ClN7O3/c1-18(23-14-20-4-3-5-22(30)24(20)25(35-23)29(38)36-10-12-40-13-11-36)34-27-26-28(32-16-31-27)37(17-33-26)15-19-6-8-21(39-2)9-7-19/h3-9,14,16-18H,10-13,15H2,1-2H3,(H,31,32,34)/t18-/m0/s1
InChIKeyDASUZERQVOBZPZ-SFHVURJKSA-N
MW558.04 g/mol
LogP4.73
Rot. Bonds7

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

[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 69097634) has the molecular formula C29H28ClN7O3 and a molecular weight of 558.04 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
PubChem CID69097634
Molecular FormulaC29H28ClN7O3
Molecular Weight558.04 g/mol
Exact Mass557.19
IUPAC Name[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)N5CCOCC5)n4)ncnc32)cc1
InChIInChI=1S/C29H28ClN7O3/c1-18(23-14-20-4-3-5-22(30)24(20)25(35-23)29(38)36-10-12-40-13-11-36)34-27-26-28(32-16-31-27)37(17-33-26)15-19-6-8-21(39-2)9-7-19/h3-9,14,16-18H,10-13,15H2,1-2H3,(H,31,32,34)/t18-/m0/s1
InChIKeyDASUZERQVOBZPZ-SFHVURJKSA-N
XLogP4.73
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.04
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (CID 69097634) is [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)N5CCOCC5)n4)ncnc32)cc1.
What is the InChIKey of [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is DASUZERQVOBZPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28ClN7O3/c1-18(23-14-20-4-3-5-22(30)24(20)25(35-23)29(38)36-10-12-40-13-11-36)34-27-26-28(32-16-31-27)37(17-33-26)15-19-6-8-21(39-2)9-7-19/h3-9,14,16-18H,10-13,15H2,1-2H3,(H,31,32,34)/t18-/m0/s1.
What are the key properties of [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
[8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 558.04 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69097634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).