8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline

C26H32N6O — CID 153140473

IUPAC8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline
SMILESCc1cccc2cc([C@H](C)Cc3ncnc4nc[nH]c34)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C26H32N6O/c1-16(2)32-10-8-20(9-11-32)33-26-23-17(3)6-5-7-19(23)13-21(31-26)18(4)12-22-24-25(29-14-27-22)30-15-28-24/h5-7,13-16,18,20H,8-12H2,1-4H3,(H,27,28,29,30)/t18-/m1/s1
InChIKeyVYNKTRNWQUZZEG-GOSISDBHSA-N
MW444.58 g/mol
LogP4.81
Rot. Bonds6

About 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline

8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline (PubChem CID 153140473) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline.

Molecular Properties

Compound Name8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline
PubChem CID153140473
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline
SMILESCc1cccc2cc([C@H](C)Cc3ncnc4nc[nH]c34)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C26H32N6O/c1-16(2)32-10-8-20(9-11-32)33-26-23-17(3)6-5-7-19(23)13-21(31-26)18(4)12-22-24-25(29-14-27-22)30-15-28-24/h5-7,13-16,18,20H,8-12H2,1-4H3,(H,27,28,29,30)/t18-/m1/s1
InChIKeyVYNKTRNWQUZZEG-GOSISDBHSA-N
XLogP4.81
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline?
The IUPAC name of 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline (CID 153140473) is 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline.
What is the SMILES notation for 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline?
The canonical SMILES for 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline is Cc1cccc2cc([C@H](C)Cc3ncnc4nc[nH]c34)nc(OC3CCN(C(C)C)CC3)c12.
What is the InChIKey of 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline?
The InChIKey is VYNKTRNWQUZZEG-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N6O/c1-16(2)32-10-8-20(9-11-32)33-26-23-17(3)6-5-7-19(23)13-21(31-26)18(4)12-22-24-25(29-14-27-22)30-15-28-24/h5-7,13-16,18,20H,8-12H2,1-4H3,(H,27,28,29,30)/t18-/m1/s1.
What are the key properties of 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline?
8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline has a molecular weight of 444.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline is sourced from PubChem (CID 153140473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).