[4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid

C27H32N2O5 — CID 2927253

IUPAC[4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C25H30N2O.C2H2O4/c28-25(23-7-3-5-19-4-1-2-6-22(19)23)27-10-8-26(9-11-27)24-20-13-17-12-18(15-20)16-21(24)14-17;3-1(4)2(5)6/h1-7,17-18,20-21,24H,8-16H2;(H,3,4)(H,5,6)
InChIKeyXSTWNFNSPALQSS-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.58
Rot. Bonds2

About [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid

[4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (PubChem CID 2927253) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
PubChem CID2927253
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name[4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C25H30N2O.C2H2O4/c28-25(23-7-3-5-19-4-1-2-6-22(19)23)27-10-8-26(9-11-27)24-20-13-17-12-18(15-20)16-21(24)14-17;3-1(4)2(5)6/h1-7,17-18,20-21,24H,8-16H2;(H,3,4)(H,5,6)
InChIKeyXSTWNFNSPALQSS-UHFFFAOYSA-N
XLogP3.58
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
naphthalen-1-yl-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone
CID 1360777
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 171154796
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 2169062
2-chloro-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108569251
[4-(2-methylpropyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 70229346
[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 764441
N-[1-(naphthalene-1-carbonyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108554043
N-methyl-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 35251820
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
4-hydroxy-1-(naphthalene-1-carbonyl)piperidine-4-carboxylic acid
CID 119250762
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (CID 2927253) is [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.
What is the SMILES notation for [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The canonical SMILES for [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(C2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The InChIKey is XSTWNFNSPALQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O.C2H2O4/c28-25(23-7-3-5-19-4-1-2-6-22(19)23)27-10-8-26(9-11-27)24-20-13-17-12-18(15-20)16-21(24)14-17;3-1(4)2(5)6/h1-7,17-18,20-21,24H,8-16H2;(H,3,4)(H,5,6).
What are the key properties of [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
[4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid has a molecular weight of 464.56 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is sourced from PubChem (CID 2927253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).