ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

C26H33N3O4 — CID 45218531

IUPACethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC23CCN(Cc2ccccc2-c2ccco2)CC3)CC1
InChIInChI=1S/C26H33N3O4/c1-2-32-25(31)29-15-13-28(14-16-29)24(30)22-18-26(22)9-11-27(12-10-26)19-20-6-3-4-7-21(20)23-8-5-17-33-23/h3-8,17,22H,2,9-16,18-19H2,1H3
InChIKeyMTGHEGNGVRGOAM-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.85
Rot. Bonds5

About ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (PubChem CID 45218531) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
PubChem CID45218531
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nameethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC23CCN(Cc2ccccc2-c2ccco2)CC3)CC1
InChIInChI=1S/C26H33N3O4/c1-2-32-25(31)29-15-13-28(14-16-29)24(30)22-18-26(22)9-11-27(12-10-26)19-20-6-3-4-7-21(20)23-8-5-17-33-23/h3-8,17,22H,2,9-16,18-19H2,1H3
InChIKeyMTGHEGNGVRGOAM-UHFFFAOYSA-N
XLogP3.85
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 42275119
[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 126465552
ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 42317512
(3R)-8-[[2-(furan-2-yl)phenyl]methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97199846
ethyl 4-[6-(cyclohexene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 118757065
(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45174378
[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 125162163
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 125168227
ethyl 4-[[(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26354667
ethyl 4-[4-(furan-2-yl)benzoyl]piperazine-1-carboxylate
CID 71690378
ethyl 4-[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 97029153

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (CID 45218531) is ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC23CCN(Cc2ccccc2-c2ccco2)CC3)CC1.
What is the InChIKey of ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is MTGHEGNGVRGOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-2-32-25(31)29-15-13-28(14-16-29)24(30)22-18-26(22)9-11-27(12-10-26)19-20-6-3-4-7-21(20)23-8-5-17-33-23/h3-8,17,22H,2,9-16,18-19H2,1H3.
What are the key properties of ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[[2-(furan-2-yl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 45218531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).