(4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C26H30N8O3 — CID 155523172

IUPAC(4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(c4nc(N)nc5nc[nH]c45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C26H30N8O3/c1-36-19-8-7-15(13-20(19)37-2)21-17-5-3-4-6-18(17)25(35)34(32-21)16-9-11-33(12-10-16)24-22-23(29-14-28-22)30-26(27)31-24/h3-4,7-8,13-14,16-18H,5-6,9-12H2,1-2H3,(H3,27,28,29,30,31)/t17-,18+/m0/s1
InChIKeyUBSNEJXDHUCVPQ-ZWKOTPCHSA-N
MW502.58 g/mol
LogP2.75
Rot. Bonds5

About (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 155523172) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID155523172
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name(4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(c4nc(N)nc5nc[nH]c45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C26H30N8O3/c1-36-19-8-7-15(13-20(19)37-2)21-17-5-3-4-6-18(17)25(35)34(32-21)16-9-11-33(12-10-16)24-22-23(29-14-28-22)30-26(27)31-24/h3-4,7-8,13-14,16-18H,5-6,9-12H2,1-2H3,(H3,27,28,29,30,31)/t17-,18+/m0/s1
InChIKeyUBSNEJXDHUCVPQ-ZWKOTPCHSA-N
XLogP2.75
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 155523172) is (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCN(c4nc(N)nc5nc[nH]c45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is UBSNEJXDHUCVPQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-36-19-8-7-15(13-20(19)37-2)21-17-5-3-4-6-18(17)25(35)34(32-21)16-9-11-33(12-10-16)24-22-23(29-14-28-22)30-26(27)31-24/h3-4,7-8,13-14,16-18H,5-6,9-12H2,1-2H3,(H3,27,28,29,30,31)/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 502.58 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 155523172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).