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

C27H43N3 — CID 11004121

IUPAC(3aS,6aR)-1'-cyclodecyl-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(C4CCCCCCCCC4)CC3)[C@@H]2C1
InChIInChI=1S/C27H43N3/c1-28-20-23-21-30(25-14-10-7-11-15-25)27(26(23)22-28)16-18-29(19-17-27)24-12-8-5-3-2-4-6-9-13-24/h7,10-11,14-15,23-24,26H,2-6,8-9,12-13,16-22H2,1H3/t23-,26-/m1/s1
InChIKeyBKZJNLHLIQDJQK-ZEQKJWHPSA-N
MW409.66 g/mol
LogP5.41
Rot. Bonds2

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

(3aS,6aR)-1'-cyclodecyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] (PubChem CID 11004121) has the molecular formula C27H43N3 and a molecular weight of 409.66 g/mol. Its IUPAC name is (3aS,6aR)-1'-cyclodecyl-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'-cyclodecyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
PubChem CID11004121
Molecular FormulaC27H43N3
Molecular Weight409.66 g/mol
Exact Mass409.35
IUPAC Name(3aS,6aR)-1'-cyclodecyl-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(C4CCCCCCCCC4)CC3)[C@@H]2C1
InChIInChI=1S/C27H43N3/c1-28-20-23-21-30(25-14-10-7-11-15-25)27(26(23)22-28)16-18-29(19-17-27)24-12-8-5-3-2-4-6-9-13-24/h7,10-11,14-15,23-24,26H,2-6,8-9,12-13,16-22H2,1H3/t23-,26-/m1/s1
InChIKeyBKZJNLHLIQDJQK-ZEQKJWHPSA-N
XLogP5.41
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-1'-cyclodecyl-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'-cyclodecyl-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'-cyclodecyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] (CID 11004121) is (3aS,6aR)-1'-cyclodecyl-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'-cyclodecyl-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'-cyclodecyl-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(C4CCCCCCCCC4)CC3)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-1'-cyclodecyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The InChIKey is BKZJNLHLIQDJQK-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H43N3/c1-28-20-23-21-30(25-14-10-7-11-15-25)27(26(23)22-28)16-18-29(19-17-27)24-12-8-5-3-2-4-6-9-13-24/h7,10-11,14-15,23-24,26H,2-6,8-9,12-13,16-22H2,1H3/t23-,26-/m1/s1.
What are the key properties of (3aS,6aR)-1'-cyclodecyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
(3aS,6aR)-1'-cyclodecyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] has a molecular weight of 409.66 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1'-cyclodecyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] is sourced from PubChem (CID 11004121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).