2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine

C26H37N — CID 58418701

IUPAC2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine
SMILESCC1=C(Cc2ccccc2)C2CC3CCCC3CC2C1CC1CCCCN1
InChIInChI=1S/C26H37N/c1-18-23(14-19-8-3-2-4-9-19)25-15-20-10-7-11-21(20)16-26(25)24(18)17-22-12-5-6-13-27-22/h2-4,8-9,20-22,24-27H,5-7,10-17H2,1H3
InChIKeyGVNBNCCAKSRWTC-UHFFFAOYSA-N
MW363.59 g/mol
LogP6.15
Rot. Bonds4

About 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine

2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine (PubChem CID 58418701) has the molecular formula C26H37N and a molecular weight of 363.59 g/mol. Its IUPAC name is 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine.

Molecular Properties

Compound Name2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine
PubChem CID58418701
Molecular FormulaC26H37N
Molecular Weight363.59 g/mol
Exact Mass363.29
IUPAC Name2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine
SMILESCC1=C(Cc2ccccc2)C2CC3CCCC3CC2C1CC1CCCCN1
InChIInChI=1S/C26H37N/c1-18-23(14-19-8-3-2-4-9-19)25-15-20-10-7-11-21(20)16-26(25)24(18)17-22-12-5-6-13-27-22/h2-4,8-9,20-22,24-27H,5-7,10-17H2,1H3
InChIKeyGVNBNCCAKSRWTC-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine?
The IUPAC name of 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine (CID 58418701) is 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine.
What is the SMILES notation for 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine?
The canonical SMILES for 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine is CC1=C(Cc2ccccc2)C2CC3CCCC3CC2C1CC1CCCCN1.
What is the InChIKey of 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine?
The InChIKey is GVNBNCCAKSRWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N/c1-18-23(14-19-8-3-2-4-9-19)25-15-20-10-7-11-21(20)16-26(25)24(18)17-22-12-5-6-13-27-22/h2-4,8-9,20-22,24-27H,5-7,10-17H2,1H3.
What are the key properties of 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine?
2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine has a molecular weight of 363.59 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-2-methyl-1,3a,4,4a,5,6,7,7a,8,8a-decahydro-s-indacen-1-yl)methyl]piperidine is sourced from PubChem (CID 58418701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).