(3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]

C27H41N3 — CID 10927662

IUPAC(3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
SMILESCN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H]5CCCC[C@@H]5C4)CC3)[C@@H]2C1
InChIInChI=1S/C27H41N3/c1-28-18-23-19-30(24-9-3-2-4-10-24)27(26(23)20-28)13-15-29(16-14-27)25-12-11-21-7-5-6-8-22(21)17-25/h2-4,9-10,21-23,25-26H,5-8,11-20H2,1H3/t21-,22+,23+,25-,26+/m0/s1
InChIKeyOFCFSGYGIPQRRO-UEHCNWKZSA-N
MW407.65 g/mol
LogP4.88
Rot. Bonds2

About (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]

(3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] (PubChem CID 10927662) has the molecular formula C27H41N3 and a molecular weight of 407.65 g/mol. Its IUPAC name is (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine].

Molecular Properties

Compound Name(3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
PubChem CID10927662
Molecular FormulaC27H41N3
Molecular Weight407.65 g/mol
Exact Mass407.33
IUPAC Name(3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
SMILESCN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H]5CCCC[C@@H]5C4)CC3)[C@@H]2C1
InChIInChI=1S/C27H41N3/c1-28-18-23-19-30(24-9-3-2-4-10-24)27(26(23)20-28)13-15-29(16-14-27)25-12-11-21-7-5-6-8-22(21)17-25/h2-4,9-10,21-23,25-26H,5-8,11-20H2,1H3/t21-,22+,23+,25-,26+/m0/s1
InChIKeyOFCFSGYGIPQRRO-UEHCNWKZSA-N
XLogP4.88
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[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)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The IUPAC name of (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] (CID 10927662) is (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine].
What is the SMILES notation for (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The canonical SMILES for (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] is CN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H]5CCCC[C@@H]5C4)CC3)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The InChIKey is OFCFSGYGIPQRRO-UEHCNWKZSA-N. The full InChI is InChI=1S/C27H41N3/c1-28-18-23-19-30(24-9-3-2-4-10-24)27(26(23)20-28)13-15-29(16-14-27)25-12-11-21-7-5-6-8-22(21)17-25/h2-4,9-10,21-23,25-26H,5-8,11-20H2,1H3/t21-,22+,23+,25-,26+/m0/s1.
What are the key properties of (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
(3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] has a molecular weight of 407.65 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] is sourced from PubChem (CID 10927662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).