(4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide

C14H19IN6O — CID 166207068

IUPAC(4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide
SMILESCCn1cnc2c(N3CCC[C@H]4C(=O)NC[C@H]43)ncnc21.I
InChIInChI=1S/C14H18N6O.HI/c1-2-19-8-18-11-12(19)16-7-17-13(11)20-5-3-4-9-10(20)6-15-14(9)21;/h7-10H,2-6H2,1H3,(H,15,21);1H/t9-,10-;/m1./s1
InChIKeyRXVSLHVRQJFAAO-DHTOPLTISA-N
MW414.25 g/mol
LogP1.18
Rot. Bonds2

About (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide

(4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide (PubChem CID 166207068) has the molecular formula C14H19IN6O and a molecular weight of 414.25 g/mol. Its IUPAC name is (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide.

Molecular Properties

Compound Name(4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide
PubChem CID166207068
Molecular FormulaC14H19IN6O
Molecular Weight414.25 g/mol
Exact Mass414.07
IUPAC Name(4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide
SMILESCCn1cnc2c(N3CCC[C@H]4C(=O)NC[C@H]43)ncnc21.I
InChIInChI=1S/C14H18N6O.HI/c1-2-19-8-18-11-12(19)16-7-17-13(11)20-5-3-4-9-10(20)6-15-14(9)21;/h7-10H,2-6H2,1H3,(H,15,21);1H/t9-,10-;/m1./s1
InChIKeyRXVSLHVRQJFAAO-DHTOPLTISA-N
XLogP1.18
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide?
The IUPAC name of (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide (CID 166207068) is (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide.
What is the SMILES notation for (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide?
The canonical SMILES for (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide is CCn1cnc2c(N3CCC[C@H]4C(=O)NC[C@H]43)ncnc21.I.
What is the InChIKey of (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide?
The InChIKey is RXVSLHVRQJFAAO-DHTOPLTISA-N. The full InChI is InChI=1S/C14H18N6O.HI/c1-2-19-8-18-11-12(19)16-7-17-13(11)20-5-3-4-9-10(20)6-15-14(9)21;/h7-10H,2-6H2,1H3,(H,15,21);1H/t9-,10-;/m1./s1.
What are the key properties of (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide?
(4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide has a molecular weight of 414.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide is sourced from PubChem (CID 166207068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).