2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol

C27H43N3O — CID 10928037

IUPAC2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol
SMILESCC(C)C1CCC(N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1
InChIInChI=1S/C27H43N3O/c1-21(2)22-8-10-24(11-9-22)29-14-12-27(13-15-29)26-20-28(16-17-31)18-23(26)19-30(27)25-6-4-3-5-7-25/h3-7,21-24,26,31H,8-20H2,1-2H3/t22?,23-,24?,26-/m1/s1
InChIKeyPHEREHWNPUIWHS-QLKMXJDUSA-N
MW425.66 g/mol
LogP4.10
Rot. Bonds5

About 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol

2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol (PubChem CID 10928037) has the molecular formula C27H43N3O and a molecular weight of 425.66 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol
PubChem CID10928037
Molecular FormulaC27H43N3O
Molecular Weight425.66 g/mol
Exact Mass425.34
IUPAC Name2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol
SMILESCC(C)C1CCC(N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1
InChIInChI=1S/C27H43N3O/c1-21(2)22-8-10-24(11-9-22)29-14-12-27(13-15-29)26-20-28(16-17-31)18-23(26)19-30(27)25-6-4-3-5-7-25/h3-7,21-24,26,31H,8-20H2,1-2H3/t22?,23-,24?,26-/m1/s1
InChIKeyPHEREHWNPUIWHS-QLKMXJDUSA-N
XLogP4.10
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol?
The IUPAC name of 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol (CID 10928037) is 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol.
What is the SMILES notation for 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol?
The canonical SMILES for 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol is CC(C)C1CCC(N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1.
What is the InChIKey of 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol?
The InChIKey is PHEREHWNPUIWHS-QLKMXJDUSA-N. The full InChI is InChI=1S/C27H43N3O/c1-21(2)22-8-10-24(11-9-22)29-14-12-27(13-15-29)26-20-28(16-17-31)18-23(26)19-30(27)25-6-4-3-5-7-25/h3-7,21-24,26,31H,8-20H2,1-2H3/t22?,23-,24?,26-/m1/s1.
What are the key properties of 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol?
2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol has a molecular weight of 425.66 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol is sourced from PubChem (CID 10928037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).