3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile

C26H29N3 — CID 69113299

IUPAC3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile
SMILESN#Cc1cccc(N2CC3CC=C(c4ccc(CCN5CCCC5)cc4)C3C2)c1
InChIInChI=1S/C26H29N3/c27-17-21-4-3-5-24(16-21)29-18-23-10-11-25(26(23)19-29)22-8-6-20(7-9-22)12-15-28-13-1-2-14-28/h3-9,11,16,23,26H,1-2,10,12-15,18-19H2
InChIKeyOGLHZRWYGAPHCA-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.74
Rot. Bonds5

About 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile

3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile (PubChem CID 69113299) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile
PubChem CID69113299
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Name3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile
SMILESN#Cc1cccc(N2CC3CC=C(c4ccc(CCN5CCCC5)cc4)C3C2)c1
InChIInChI=1S/C26H29N3/c27-17-21-4-3-5-24(16-21)29-18-23-10-11-25(26(23)19-29)22-8-6-20(7-9-22)12-15-28-13-1-2-14-28/h3-9,11,16,23,26H,1-2,10,12-15,18-19H2
InChIKeyOGLHZRWYGAPHCA-UHFFFAOYSA-N
XLogP4.74
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
CID 69118599
1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one
CID 69118670
1,2-oxazol-5-yl-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 69113292
oxolan-3-yl-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 71197290
ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile
CID 142930335
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 69112971
3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 76775692
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-(3-aminopyrrolidin-1-yl)benzonitrile
CID 62068386

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile?
The IUPAC name of 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile (CID 69113299) is 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile is N#Cc1cccc(N2CC3CC=C(c4ccc(CCN5CCCC5)cc4)C3C2)c1.
What is the InChIKey of 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile?
The InChIKey is OGLHZRWYGAPHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3/c27-17-21-4-3-5-24(16-21)29-18-23-10-11-25(26(23)19-29)22-8-6-20(7-9-22)12-15-28-13-1-2-14-28/h3-9,11,16,23,26H,1-2,10,12-15,18-19H2.
What are the key properties of 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile?
3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile has a molecular weight of 383.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 69113299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).