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

C26H41N3 — CID 10430819

IUPAC(3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
SMILESCC(C)C1CCC(N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIInChI=1S/C26H41N3/c1-20(2)21-9-11-23(12-10-21)28-15-13-26(14-16-28)25-19-27(3)17-22(25)18-29(26)24-7-5-4-6-8-24/h4-8,20-23,25H,9-19H2,1-3H3/t21?,22-,23?,25-/m1/s1
InChIKeyTWXXTQVPYDAIBV-GRQIWCRBSA-N
MW395.64 g/mol
LogP4.73
Rot. Bonds3

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

(3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] (PubChem CID 10430819) has the molecular formula C26H41N3 and a molecular weight of 395.64 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine].

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
PubChem CID10430819
Molecular FormulaC26H41N3
Molecular Weight395.64 g/mol
Exact Mass395.33
IUPAC Name(3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
SMILESCC(C)C1CCC(N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIInChI=1S/C26H41N3/c1-20(2)21-9-11-23(12-10-21)28-15-13-26(14-16-28)25-19-27(3)17-22(25)18-29(26)24-7-5-4-6-8-24/h4-8,20-23,25H,9-19H2,1-3H3/t21?,22-,23?,25-/m1/s1
InChIKeyTWXXTQVPYDAIBV-GRQIWCRBSA-N
XLogP4.73
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The IUPAC name of (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] (CID 10430819) is (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine].
What is the SMILES notation for (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The canonical SMILES for (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] is CC(C)C1CCC(N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1.
What is the InChIKey of (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The InChIKey is TWXXTQVPYDAIBV-GRQIWCRBSA-N. The full InChI is InChI=1S/C26H41N3/c1-20(2)21-9-11-23(12-10-21)28-15-13-26(14-16-28)25-19-27(3)17-22(25)18-29(26)24-7-5-4-6-8-24/h4-8,20-23,25H,9-19H2,1-3H3/t21?,22-,23?,25-/m1/s1.
What are the key properties of (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
(3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] has a molecular weight of 395.64 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] is sourced from PubChem (CID 10430819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).