[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone

C25H31BrN2O2 — CID 55520605

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone
SMILESO=C(N1CCN(C(=O)C2(c3ccc(Br)cc3)CC2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31BrN2O2/c26-21-3-1-20(2-4-21)25(5-6-25)23(30)28-9-7-27(8-10-28)22(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h1-4,17-19H,5-16H2
InChIKeySVNSZRHQBMELIK-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.37
Rot. Bonds3

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone (PubChem CID 55520605) has the molecular formula C25H31BrN2O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone
PubChem CID55520605
Molecular FormulaC25H31BrN2O2
Molecular Weight471.44 g/mol
Exact Mass470.16
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone
SMILESO=C(N1CCN(C(=O)C2(c3ccc(Br)cc3)CC2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31BrN2O2/c26-21-3-1-20(2-4-21)25(5-6-25)23(30)28-9-7-27(8-10-28)22(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h1-4,17-19H,5-16H2
InChIKeySVNSZRHQBMELIK-UHFFFAOYSA-N
XLogP4.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)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

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone (CID 55520605) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone is O=C(N1CCN(C(=O)C2(c3ccc(Br)cc3)CC2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone?
The InChIKey is SVNSZRHQBMELIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O2/c26-21-3-1-20(2-4-21)25(5-6-25)23(30)28-9-7-27(8-10-28)22(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h1-4,17-19H,5-16H2.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone has a molecular weight of 471.44 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone is sourced from PubChem (CID 55520605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).