1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone

C36H48O3 — CID 10929489

IUPAC1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
SMILESO=C(C1C(C(=O)C23CC4CC(CC(C4)C2)C3)C1C(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H48O3/c37-31(34-10-19-1-20(11-34)3-21(2-19)12-34)28-29(32(38)35-13-22-4-23(14-35)6-24(5-22)15-35)30(28)33(39)36-16-25-7-26(17-36)9-27(8-25)18-36/h19-30H,1-18H2
InChIKeyXDGOQVISEWYSIW-UHFFFAOYSA-N
MW528.78 g/mol
LogP7.21
Rot. Bonds6

About 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone

1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone (PubChem CID 10929489) has the molecular formula C36H48O3 and a molecular weight of 528.78 g/mol. Its IUPAC name is 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone.

Molecular Properties

Compound Name1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
PubChem CID10929489
Molecular FormulaC36H48O3
Molecular Weight528.78 g/mol
Exact Mass528.36
IUPAC Name1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
SMILESO=C(C1C(C(=O)C23CC4CC(CC(C4)C2)C3)C1C(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H48O3/c37-31(34-10-19-1-20(11-34)3-21(2-19)12-34)28-29(32(38)35-13-22-4-23(14-35)6-24(5-22)15-35)30(28)33(39)36-16-25-7-26(17-36)9-27(8-25)18-36/h19-30H,1-18H2
InChIKeyXDGOQVISEWYSIW-UHFFFAOYSA-N
XLogP7.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1-carboxamide
CID 21686
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-(1-adamantyl)-2,2-dihydroxyethanone
CID 15174047
1-adamantyl(methylsulfinyl)methanone
CID 88597995
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-chloroethanone
CID 12824145
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone?
The IUPAC name of 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone (CID 10929489) is 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone.
What is the SMILES notation for 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone?
The canonical SMILES for 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone is O=C(C1C(C(=O)C23CC4CC(CC(C4)C2)C3)C1C(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone?
The InChIKey is XDGOQVISEWYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O3/c37-31(34-10-19-1-20(11-34)3-21(2-19)12-34)28-29(32(38)35-13-22-4-23(14-35)6-24(5-22)15-35)30(28)33(39)36-16-25-7-26(17-36)9-27(8-25)18-36/h19-30H,1-18H2.
What are the key properties of 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone?
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone has a molecular weight of 528.78 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone is sourced from PubChem (CID 10929489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).