(3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C23H21N5O — CID 167835561

IUPAC(3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1ccc(-n2cnc3c(N4C[C@@H]5COC[C@]5(c5ccccc5)C4)ncnc32)cc1
InChIInChI=1S/C23H21N5O/c1-3-7-17(8-4-1)23-13-27(11-18(23)12-29-14-23)21-20-22(25-15-24-21)28(16-26-20)19-9-5-2-6-10-19/h1-10,15-16,18H,11-14H2/t18-,23+/m1/s1
InChIKeySSCLRCWYOMWGSR-JPYJTQIMSA-N
MW383.46 g/mol
LogP3.22
Rot. Bonds3

About (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 167835561) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID167835561
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name(3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1ccc(-n2cnc3c(N4C[C@@H]5COC[C@]5(c5ccccc5)C4)ncnc32)cc1
InChIInChI=1S/C23H21N5O/c1-3-7-17(8-4-1)23-13-27(11-18(23)12-29-14-23)21-20-22(25-15-24-21)28(16-26-20)19-9-5-2-6-10-19/h1-10,15-16,18H,11-14H2/t18-,23+/m1/s1
InChIKeySSCLRCWYOMWGSR-JPYJTQIMSA-N
XLogP3.22
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 167835561) is (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is c1ccc(-n2cnc3c(N4C[C@@H]5COC[C@]5(c5ccccc5)C4)ncnc32)cc1.
What is the InChIKey of (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is SSCLRCWYOMWGSR-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H21N5O/c1-3-7-17(8-4-1)23-13-27(11-18(23)12-29-14-23)21-20-22(25-15-24-21)28(16-26-20)19-9-5-2-6-10-19/h1-10,15-16,18H,11-14H2/t18-,23+/m1/s1.
What are the key properties of (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 383.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 167835561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).