1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one

C27H36N2O2 — CID 159393211

IUPAC1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one
SMILESO=C(CC1CC1)CN1CCN(C(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C27H36N2O2/c30-24(13-20-6-7-20)18-28-8-10-29(11-9-28)25(31)27-16-21-12-22(17-27)15-26(14-21,19-27)23-4-2-1-3-5-23/h1-5,20-22H,6-19H2
InChIKeyLMJQXNDQWAGTCP-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.04
Rot. Bonds6

About 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one

1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one (PubChem CID 159393211) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one
PubChem CID159393211
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one
SMILESO=C(CC1CC1)CN1CCN(C(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C27H36N2O2/c30-24(13-20-6-7-20)18-28-8-10-29(11-9-28)25(31)27-16-21-12-22(17-27)15-26(14-21,19-27)23-4-2-1-3-5-23/h1-5,20-22H,6-19H2
InChIKeyLMJQXNDQWAGTCP-UHFFFAOYSA-N
XLogP4.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
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
2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98163076
2-morpholin-4-yl-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161318
2-morpholin-4-yl-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanone
CID 98161319
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
CID 98171398
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one (CID 159393211) is 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one is O=C(CC1CC1)CN1CCN(C(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one?
The InChIKey is LMJQXNDQWAGTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c30-24(13-20-6-7-20)18-28-8-10-29(11-9-28)25(31)27-16-21-12-22(17-27)15-26(14-21,19-27)23-4-2-1-3-5-23/h1-5,20-22H,6-19H2.
What are the key properties of 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one?
1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one has a molecular weight of 420.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one is sourced from PubChem (CID 159393211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).