2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine

C29H43N — CID 580147

IUPAC2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine
SMILESCCN1CC(C)CCC1C(C)c1ccc2c(c1C)CC1C2CC=C2CCCCC21C
InChIInChI=1S/C29H43N/c1-6-30-18-19(2)10-15-28(30)21(4)23-13-14-24-25-12-11-22-9-7-8-16-29(22,5)27(25)17-26(24)20(23)3/h11,13-14,19,21,25,27-28H,6-10,12,15-18H2,1-5H3
InChIKeyUYJUPIRNDSRRHR-UHFFFAOYSA-N
MW405.67 g/mol
LogP7.39
Rot. Bonds3

About 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine

2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine (PubChem CID 580147) has the molecular formula C29H43N and a molecular weight of 405.67 g/mol. Its IUPAC name is 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine.

Molecular Properties

Compound Name2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine
PubChem CID580147
Molecular FormulaC29H43N
Molecular Weight405.67 g/mol
Exact Mass405.34
IUPAC Name2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine
SMILESCCN1CC(C)CCC1C(C)c1ccc2c(c1C)CC1C2CC=C2CCCCC21C
InChIInChI=1S/C29H43N/c1-6-30-18-19(2)10-15-28(30)21(4)23-13-14-24-25-12-11-22-9-7-8-16-29(22,5)27(25)17-26(24)20(23)3/h11,13-14,19,21,25,27-28H,6-10,12,15-18H2,1-5H3
InChIKeyUYJUPIRNDSRRHR-UHFFFAOYSA-N
XLogP7.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 57.39
H-Bond Donors ≤ 50
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-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine?
The IUPAC name of 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine (CID 580147) is 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine.
What is the SMILES notation for 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine?
The canonical SMILES for 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine is CCN1CC(C)CCC1C(C)c1ccc2c(c1C)CC1C2CC=C2CCCCC21C.
What is the InChIKey of 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine?
The InChIKey is UYJUPIRNDSRRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N/c1-6-30-18-19(2)10-15-28(30)21(4)23-13-14-24-25-12-11-22-9-7-8-16-29(22,5)27(25)17-26(24)20(23)3/h11,13-14,19,21,25,27-28H,6-10,12,15-18H2,1-5H3.
What are the key properties of 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine?
2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine has a molecular weight of 405.67 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-1-ethyl-5-methylpiperidine is sourced from PubChem (CID 580147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).