(1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane

C20H25N — CID 58479349

IUPAC(1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane
SMILESC1=CCC(N2C[C@H]3CCC[C@@H](C2)C3Cc2ccccc2)=C1
InChIInChI=1S/C20H25N/c1-2-7-16(8-3-1)13-20-17-9-6-10-18(20)15-21(14-17)19-11-4-5-12-19/h1-5,7-8,11,17-18,20H,6,9-10,12-15H2/t17-,18+,20?
InChIKeyUKNOSBZEAGJIBH-UFRUDQCGSA-N
MW279.43 g/mol
LogP4.42
Rot. Bonds3

About (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane

(1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane (PubChem CID 58479349) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane
PubChem CID58479349
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name(1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane
SMILESC1=CCC(N2C[C@H]3CCC[C@@H](C2)C3Cc2ccccc2)=C1
InChIInChI=1S/C20H25N/c1-2-7-16(8-3-1)13-20-17-9-6-10-18(20)15-21(14-17)19-11-4-5-12-19/h1-5,7-8,11,17-18,20H,6,9-10,12-15H2/t17-,18+,20?
InChIKeyUKNOSBZEAGJIBH-UFRUDQCGSA-N
XLogP4.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane (CID 58479349) is (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane is C1=CCC(N2C[C@H]3CCC[C@@H](C2)C3Cc2ccccc2)=C1.
What is the InChIKey of (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane?
The InChIKey is UKNOSBZEAGJIBH-UFRUDQCGSA-N. The full InChI is InChI=1S/C20H25N/c1-2-7-16(8-3-1)13-20-17-9-6-10-18(20)15-21(14-17)19-11-4-5-12-19/h1-5,7-8,11,17-18,20H,6,9-10,12-15H2/t17-,18+,20?.
What are the key properties of (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane?
(1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane has a molecular weight of 279.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-benzyl-3-cyclopenta-1,3-dien-1-yl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58479349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).