[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate

C22H33N3O2 — CID 19021465

IUPAC[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCN1CCCCC1
InChIInChI=1S/C22H33N3O2/c1-23(2)22(26)27-21-8-6-7-17-18-11-14-25(20(18)10-9-19(17)21)16-15-24-12-4-3-5-13-24/h6-8,18,20H,3-5,9-16H2,1-2H3
InChIKeyBXGCYCAUIHGOAH-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.34
Rot. Bonds4

About [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate

[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate (PubChem CID 19021465) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
PubChem CID19021465
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCN1CCCCC1
InChIInChI=1S/C22H33N3O2/c1-23(2)22(26)27-21-8-6-7-17-18-11-14-25(20(18)10-9-19(17)21)16-15-24-12-4-3-5-13-24/h6-8,18,20H,3-5,9-16H2,1-2H3
InChIKeyBXGCYCAUIHGOAH-UHFFFAOYSA-N
XLogP3.34
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate (CID 19021465) is [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCN1CCCCC1.
What is the InChIKey of [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The InChIKey is BXGCYCAUIHGOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-23(2)22(26)27-21-8-6-7-17-18-11-14-25(20(18)10-9-19(17)21)16-15-24-12-4-3-5-13-24/h6-8,18,20H,3-5,9-16H2,1-2H3.
What are the key properties of [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate has a molecular weight of 371.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 19021465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).