(3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)

C27H43NZr+2 — CID 20704511

IUPAC(3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)
SMILESC1CCCC1.C1CCCC1.[CH2-][C@H]1CN(Cc2ccccc2)[C@@H]2CCCC[C@]12[CH2-].[Zr+4]
InChIInChI=1S/C17H23N.2C5H10.Zr/c1-14-12-18(13-15-8-4-3-5-9-15)16-10-6-7-11-17(14,16)2;2*1-2-4-5-3-1;/h3-5,8-9,14,16H,1-2,6-7,10-13H2;2*1-5H2;/q-2;;;+4/t14-,16+,17+;;;/m0.../s1
InChIKeyZWJKGRIHSJJPJC-SODJFYQGSA-N
MW472.87 g/mol
LogP7.61
Rot. Bonds2

About (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)

(3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+) (PubChem CID 20704511) has the molecular formula C27H43NZr+2 and a molecular weight of 472.87 g/mol. Its IUPAC name is (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+).

Molecular Properties

Compound Name(3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)
PubChem CID20704511
Molecular FormulaC27H43NZr+2
Molecular Weight472.87 g/mol
Exact Mass471.24
IUPAC Name(3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)
SMILESC1CCCC1.C1CCCC1.[CH2-][C@H]1CN(Cc2ccccc2)[C@@H]2CCCC[C@]12[CH2-].[Zr+4]
InChIInChI=1S/C17H23N.2C5H10.Zr/c1-14-12-18(13-15-8-4-3-5-9-15)16-10-6-7-11-17(14,16)2;2*1-2-4-5-3-1;/h3-5,8-9,14,16H,1-2,6-7,10-13H2;2*1-5H2;/q-2;;;+4/t14-,16+,17+;;;/m0.../s1
InChIKeyZWJKGRIHSJJPJC-SODJFYQGSA-N
XLogP7.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.87
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+) with MolForge

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Related Compounds

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CID 82017425
(4aS,8aR)-2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
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[(3aR,7aR)-1-benzyl-3a-methyl-2,4,5,6,7,7a-hexahydroindol-3-ylidene]methyl-trimethylsilane
CID 11756865
1-benzyl-2,5-dicyclohexylpiperazine
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2,3-dibenzyl-2-azaspiro[4.5]decane
CID 10990798
[(3S)-2-benzyl-2-azaspiro[4.5]decan-3-yl]methanol
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(1-benzylpiperidin-2-yl)-phenylmethanol
CID 14816704
CID 140573272
CID 140573272
1-benzyl-2-fluoropiperidine
CID 54431864
1-benzyl-2,5-dimethylpiperidine
CID 73200484

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)?
The IUPAC name of (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+) (CID 20704511) is (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+).
What is the SMILES notation for (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)?
The canonical SMILES for (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+) is C1CCCC1.C1CCCC1.[CH2-][C@H]1CN(Cc2ccccc2)[C@@H]2CCCC[C@]12[CH2-].[Zr+4].
What is the InChIKey of (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)?
The InChIKey is ZWJKGRIHSJJPJC-SODJFYQGSA-N. The full InChI is InChI=1S/C17H23N.2C5H10.Zr/c1-14-12-18(13-15-8-4-3-5-9-15)16-10-6-7-11-17(14,16)2;2*1-2-4-5-3-1;/h3-5,8-9,14,16H,1-2,6-7,10-13H2;2*1-5H2;/q-2;;;+4/t14-,16+,17+;;;/m0.../s1.
What are the key properties of (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+)?
(3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+) has a molecular weight of 472.87 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-1-benzyl-3,3a-dimethanidyl-3,4,5,6,7,7a-hexahydro-2H-indole;bis(cyclopentane);zirconium(4+) is sourced from PubChem (CID 20704511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).