3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione

C27H30N6O5S — CID 155356222

IUPAC3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1cc(OC)c(CNSc2ccc3c(c2)CCCC(=O)N3)cc1OC
InChIInChI=1S/C27H30N6O5S/c1-4-32-15-28-25-24(32)26(35)31-27(36)33(25)14-18-12-21(37-2)17(11-22(18)38-3)13-29-39-19-8-9-20-16(10-19)6-5-7-23(34)30-20/h8-12,15,29H,4-7,13-14H2,1-3H3,(H,30,34)(H,31,35,36)
InChIKeyGKPDWCPWMZFIRL-UHFFFAOYSA-N
MW550.64 g/mol
LogP3.04
Rot. Bonds9

About 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione

3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione (PubChem CID 155356222) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
PubChem CID155356222
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Name3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1cc(OC)c(CNSc2ccc3c(c2)CCCC(=O)N3)cc1OC
InChIInChI=1S/C27H30N6O5S/c1-4-32-15-28-25-24(32)26(35)31-27(36)33(25)14-18-12-21(37-2)17(11-22(18)38-3)13-29-39-19-8-9-20-16(10-19)6-5-7-23(34)30-20/h8-12,15,29H,4-7,13-14H2,1-3H3,(H,30,34)(H,31,35,36)
InChIKeyGKPDWCPWMZFIRL-UHFFFAOYSA-N
XLogP3.04
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione (CID 155356222) is 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1cc(OC)c(CNSc2ccc3c(c2)CCCC(=O)N3)cc1OC.
What is the InChIKey of 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
The InChIKey is GKPDWCPWMZFIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-4-32-15-28-25-24(32)26(35)31-27(36)33(25)14-18-12-21(37-2)17(11-22(18)38-3)13-29-39-19-8-9-20-16(10-19)6-5-7-23(34)30-20/h8-12,15,29H,4-7,13-14H2,1-3H3,(H,30,34)(H,31,35,36).
What are the key properties of 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione?
3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione has a molecular weight of 550.64 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 155356222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).