8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione

C29H33N7O2 — CID 70903378

IUPAC8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione
SMILESCCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC1=Cc3ccccc3N(C)c3ccccc31)c(=O)n2C
InChIInChI=1S/C29H33N7O2/c1-4-35-25-26(31-28(35)34-15-9-11-21(30)18-34)33(3)29(38)36(27(25)37)17-20-16-19-10-5-7-13-23(19)32(2)24-14-8-6-12-22(20)24/h5-8,10,12-14,16,21H,4,9,11,15,17-18,30H2,1-3H3
InChIKeyNVNRRGLUJYKOGB-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.17
Rot. Bonds4

About 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione (PubChem CID 70903378) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione
PubChem CID70903378
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione
SMILESCCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC1=Cc3ccccc3N(C)c3ccccc31)c(=O)n2C
InChIInChI=1S/C29H33N7O2/c1-4-35-25-26(31-28(35)34-15-9-11-21(30)18-34)33(3)29(38)36(27(25)37)17-20-16-19-10-5-7-13-23(19)32(2)24-14-8-6-12-22(20)24/h5-8,10,12-14,16,21H,4,9,11,15,17-18,30H2,1-3H3
InChIKeyNVNRRGLUJYKOGB-UHFFFAOYSA-N
XLogP3.17
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 66767649
1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 89289254
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione
CID 70903353
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 22508586
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione
CID 10436036
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione (CID 70903378) is 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione is CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC1=Cc3ccccc3N(C)c3ccccc31)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione?
The InChIKey is NVNRRGLUJYKOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-4-35-25-26(31-28(35)34-15-9-11-21(30)18-34)33(3)29(38)36(27(25)37)17-20-16-19-10-5-7-13-23(19)32(2)24-14-8-6-12-22(20)24/h5-8,10,12-14,16,21H,4,9,11,15,17-18,30H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione has a molecular weight of 511.63 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 70903378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).