(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C22H27N5O — CID 162633435

IUPAC(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESO[C@@]1(c2ccccc2)CCC[C@H]2CN(CCCc3cnc4ncnn4c3)C[C@H]21
InChIInChI=1S/C22H27N5O/c28-22(19-8-2-1-3-9-19)10-4-7-18-14-26(15-20(18)22)11-5-6-17-12-23-21-24-16-25-27(21)13-17/h1-3,8-9,12-13,16,18,20,28H,4-7,10-11,14-15H2/t18-,20+,22+/m0/s1
InChIKeyPDFZXCLCDGECFQ-CZTZKLFOSA-N
MW377.49 g/mol
LogP2.68
Rot. Bonds5

About (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 162633435) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID162633435
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESO[C@@]1(c2ccccc2)CCC[C@H]2CN(CCCc3cnc4ncnn4c3)C[C@H]21
InChIInChI=1S/C22H27N5O/c28-22(19-8-2-1-3-9-19)10-4-7-18-14-26(15-20(18)22)11-5-6-17-12-23-21-24-16-25-27(21)13-17/h1-3,8-9,12-13,16,18,20,28H,4-7,10-11,14-15H2/t18-,20+,22+/m0/s1
InChIKeyPDFZXCLCDGECFQ-CZTZKLFOSA-N
XLogP2.68
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 162633435) is (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is O[C@@]1(c2ccccc2)CCC[C@H]2CN(CCCc3cnc4ncnn4c3)C[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is PDFZXCLCDGECFQ-CZTZKLFOSA-N. The full InChI is InChI=1S/C22H27N5O/c28-22(19-8-2-1-3-9-19)10-4-7-18-14-26(15-20(18)22)11-5-6-17-12-23-21-24-16-25-27(21)13-17/h1-3,8-9,12-13,16,18,20,28H,4-7,10-11,14-15H2/t18-,20+,22+/m0/s1.
What are the key properties of (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 377.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 162633435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).