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

C34H33N7O3 — CID 66615556

IUPAC2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one
SMILESCOc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(-c4cccnc4)c3c2=O)cc1
InChIInChI=1S/C34H33N7O3/c1-22(39-32-31-33(37-20-36-32)41(21-38-31)29-10-3-4-16-44-29)28-17-24-7-5-9-27(25-8-6-15-35-18-25)30(24)34(42)40(28)19-23-11-13-26(43-2)14-12-23/h5-9,11-15,17-18,20-22,29H,3-4,10,16,19H2,1-2H3,(H,36,37,39)/t22-,29?/m0/s1
InChIKeyVPAYHVLUOMRHMR-RBQQCVMASA-N
MW587.68 g/mol
LogP6.13
Rot. Bonds8

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

2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one (PubChem CID 66615556) has the molecular formula C34H33N7O3 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one
PubChem CID66615556
Molecular FormulaC34H33N7O3
Molecular Weight587.68 g/mol
Exact Mass587.26
IUPAC Name2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one
SMILESCOc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(-c4cccnc4)c3c2=O)cc1
InChIInChI=1S/C34H33N7O3/c1-22(39-32-31-33(37-20-36-32)41(21-38-31)29-10-3-4-16-44-29)28-17-24-7-5-9-27(25-8-6-15-35-18-25)30(24)34(42)40(28)19-23-11-13-26(43-2)14-12-23/h5-9,11-15,17-18,20-22,29H,3-4,10,16,19H2,1-2H3,(H,36,37,39)/t22-,29?/m0/s1
InChIKeyVPAYHVLUOMRHMR-RBQQCVMASA-N
XLogP6.13
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one (CID 66615556) is 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one is COc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(-c4cccnc4)c3c2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one?
The InChIKey is VPAYHVLUOMRHMR-RBQQCVMASA-N. The full InChI is InChI=1S/C34H33N7O3/c1-22(39-32-31-33(37-20-36-32)41(21-38-31)29-10-3-4-16-44-29)28-17-24-7-5-9-27(25-8-6-15-35-18-25)30(24)34(42)40(28)19-23-11-13-26(43-2)14-12-23/h5-9,11-15,17-18,20-22,29H,3-4,10,16,19H2,1-2H3,(H,36,37,39)/t22-,29?/m0/s1.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one?
2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one has a molecular weight of 587.68 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one is sourced from PubChem (CID 66615556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).