(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone

C22H27NO — CID 142519925

IUPAC(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)C12CC3CC4CC(c5ccccc5)(C1)C4(C3)C2
InChIInChI=1S/C22H27NO/c24-19(23-8-4-5-9-23)20-11-16-10-18-13-22(15-20,21(18,12-16)14-20)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2
InChIKeyHDAORKORBIVWQX-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.15
Rot. Bonds2

About (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone

(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone (PubChem CID 142519925) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone
PubChem CID142519925
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)C12CC3CC4CC(c5ccccc5)(C1)C4(C3)C2
InChIInChI=1S/C22H27NO/c24-19(23-8-4-5-9-23)20-11-16-10-18-13-22(15-20,21(18,12-16)14-20)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2
InChIKeyHDAORKORBIVWQX-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344
[(3R)-3-aminopiperidin-1-yl]-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methanone
CID 142519838
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
1-adamantyl-(4-phenylpiperidin-1-yl)methanone
CID 2921328
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
piperidin-1-yl(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)methanone
CID 126516025
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
1-adamantyl(azepan-1-yl)methanone
CID 2838808
2,7-diazaspiro[3.5]nonan-7-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone
CID 162525952

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone (CID 142519925) is (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)C12CC3CC4CC(c5ccccc5)(C1)C4(C3)C2.
What is the InChIKey of (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone?
The InChIKey is HDAORKORBIVWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c24-19(23-8-4-5-9-23)20-11-16-10-18-13-22(15-20,21(18,12-16)14-20)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2.
What are the key properties of (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone?
(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone has a molecular weight of 321.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 142519925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).