[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate

C27H30N2O5 — CID 659349

IUPAC[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate
SMILESO=C(c1ccco1)N1CCN(C(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H30N2O5/c30-24(28-7-9-29(10-8-28)25(31)23-6-3-11-33-23)21-4-1-2-5-22(21)34-26(32)27-15-18-12-19(16-27)14-20(13-18)17-27/h1-6,11,18-20H,7-10,12-17H2
InChIKeyAQUHCTSCEOWCBZ-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.00
Rot. Bonds4

About [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate

[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate (PubChem CID 659349) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate
PubChem CID659349
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate
SMILESO=C(c1ccco1)N1CCN(C(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H30N2O5/c30-24(28-7-9-29(10-8-28)25(31)23-6-3-11-33-23)21-4-1-2-5-22(21)34-26(32)27-15-18-12-19(16-27)14-20(13-18)17-27/h1-6,11,18-20H,7-10,12-17H2
InChIKeyAQUHCTSCEOWCBZ-UHFFFAOYSA-N
XLogP4.00
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 38910053
[2-[(3-bromophenyl)methoxy]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 38909487
[4-(furan-2-carbonyl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 34469189
[4-(1-adamantyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 6466089
(2,3-dihydroxyphenyl) adamantane-1-carboxylate
CID 123805811
N-(1-adamantylmethyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 8932536
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
furan-2-yl(thiomorpholin-4-yl)methanone
CID 2804982
N'-(adamantane-1-carbonyl)-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
CID 42938304
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 2360096
azepan-1-yl(furan-2-yl)methanone
CID 5200992
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7342085

Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate (CID 659349) is [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate is O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate?
The InChIKey is AQUHCTSCEOWCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c30-24(28-7-9-29(10-8-28)25(31)23-6-3-11-33-23)21-4-1-2-5-22(21)34-26(32)27-15-18-12-19(16-27)14-20(13-18)17-27/h1-6,11,18-20H,7-10,12-17H2.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate?
[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 659349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).