7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C25H30N6O4 — CID 110152892

IUPAC7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)n(C)c1=O
InChIInChI=1S/C25H30N6O4/c1-25-13-17(12-16-8-5-4-6-9-16)31(18(25)10-7-11-19(32)27-25)20(33)14-30-15-26-22-21(30)23(34)29(3)24(35)28(22)2/h4-6,8-9,15,17-18H,7,10-14H2,1-3H3,(H,27,32)/t17-,18+,25+/m1/s1
InChIKeyHQKPFUJNPGUSED-UZEJHQAJSA-N
MW478.55 g/mol
LogP0.70
Rot. Bonds4

About 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110152892) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110152892
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)n(C)c1=O
InChIInChI=1S/C25H30N6O4/c1-25-13-17(12-16-8-5-4-6-9-16)31(18(25)10-7-11-19(32)27-25)20(33)14-30-15-26-22-21(30)23(34)29(3)24(35)28(22)2/h4-6,8-9,15,17-18H,7,10-14H2,1-3H3,(H,27,32)/t17-,18+,25+/m1/s1
InChIKeyHQKPFUJNPGUSED-UZEJHQAJSA-N
XLogP0.70
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 110152892) is 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)n(C)c1=O.
What is the InChIKey of 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HQKPFUJNPGUSED-UZEJHQAJSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-25-13-17(12-16-8-5-4-6-9-16)31(18(25)10-7-11-19(32)27-25)20(33)14-30-15-26-22-21(30)23(34)29(3)24(35)28(22)2/h4-6,8-9,15,17-18H,7,10-14H2,1-3H3,(H,27,32)/t17-,18+,25+/m1/s1.
What are the key properties of 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 478.55 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110152892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).