1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C33H39N7O3 — CID 23908815

IUPAC1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(c2nc(NCc3ccc4c(c3)OCO4)c3ncn(CC=Cc4ccccc4)c3n2)CC1
InChIInChI=1S/C33H39N7O3/c1-33(2,3)20-28(41)38-15-8-16-39(18-17-38)32-36-30(34-21-25-12-13-26-27(19-25)43-23-42-26)29-31(37-32)40(22-35-29)14-7-11-24-9-5-4-6-10-24/h4-7,9-13,19,22H,8,14-18,20-21,23H2,1-3H3,(H,34,36,37)
InChIKeyFSSYMIYOSDGRDI-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.36
Rot. Bonds8

About 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 23908815) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID23908815
Molecular FormulaC33H39N7O3
Molecular Weight581.72 g/mol
Exact Mass581.31
IUPAC Name1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(c2nc(NCc3ccc4c(c3)OCO4)c3ncn(CC=Cc4ccccc4)c3n2)CC1
InChIInChI=1S/C33H39N7O3/c1-33(2,3)20-28(41)38-15-8-16-39(18-17-38)32-36-30(34-21-25-12-13-26-27(19-25)43-23-42-26)29-31(37-32)40(22-35-29)14-7-11-24-9-5-4-6-10-24/h4-7,9-13,19,22H,8,14-18,20-21,23H2,1-3H3,(H,34,36,37)
InChIKeyFSSYMIYOSDGRDI-UHFFFAOYSA-N
XLogP5.36
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 23908815) is 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCN(c2nc(NCc3ccc4c(c3)OCO4)c3ncn(CC=Cc4ccccc4)c3n2)CC1.
What is the InChIKey of 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is FSSYMIYOSDGRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-33(2,3)20-28(41)38-15-8-16-39(18-17-38)32-36-30(34-21-25-12-13-26-27(19-25)43-23-42-26)29-31(37-32)40(22-35-29)14-7-11-24-9-5-4-6-10-24/h4-7,9-13,19,22H,8,14-18,20-21,23H2,1-3H3,(H,34,36,37).
What are the key properties of 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 581.72 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 23908815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).