8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene

C22H26N4 — CID 171970136

IUPAC8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESC1=C(c2cnc(N3CCCC3)nc2)CC2CCC1N2Cc1ccccc1
InChIInChI=1S/C22H26N4/c1-2-6-17(7-3-1)16-26-20-8-9-21(26)13-18(12-20)19-14-23-22(24-15-19)25-10-4-5-11-25/h1-3,6-7,12,14-15,20-21H,4-5,8-11,13,16H2
InChIKeyKNXOVDWYSSWOTF-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.90
Rot. Bonds4

About 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171970136) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171970136
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESC1=C(c2cnc(N3CCCC3)nc2)CC2CCC1N2Cc1ccccc1
InChIInChI=1S/C22H26N4/c1-2-6-17(7-3-1)16-26-20-8-9-21(26)13-18(12-20)19-14-23-22(24-15-19)25-10-4-5-11-25/h1-3,6-7,12,14-15,20-21H,4-5,8-11,13,16H2
InChIKeyKNXOVDWYSSWOTF-UHFFFAOYSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-dimethylpyridin-2-amine
CID 171971436
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-N,N-dimethylpyrimidin-2-amine
CID 171971381
8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973277
8-benzyl-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973239
8-benzyl-3-(5-phenylmethoxy-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967780
4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
CID 171966604
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
[3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]methanol
CID 171972827
6-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoline
CID 171970824
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971789
9-methyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974487

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene (CID 171970136) is 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene is C1=C(c2cnc(N3CCCC3)nc2)CC2CCC1N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is KNXOVDWYSSWOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4/c1-2-6-17(7-3-1)16-26-20-8-9-21(26)13-18(12-20)19-14-23-22(24-15-19)25-10-4-5-11-25/h1-3,6-7,12,14-15,20-21H,4-5,8-11,13,16H2.
What are the key properties of 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene?
8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 346.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171970136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).