4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide

C21H29N3O3 — CID 127659184

IUPAC4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide
SMILESO=C(NC1C2CCOC2C12CCCC2)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C21H29N3O3/c25-16-5-3-4-15(14-16)23-9-11-24(12-10-23)20(26)22-18-17-6-13-27-19(17)21(18)7-1-2-8-21/h3-5,14,17-19,25H,1-2,6-13H2,(H,22,26)
InChIKeyMLVMQMQWRILETP-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.57
Rot. Bonds2

About 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide

4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide (PubChem CID 127659184) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide
PubChem CID127659184
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide
SMILESO=C(NC1C2CCOC2C12CCCC2)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C21H29N3O3/c25-16-5-3-4-15(14-16)23-9-11-24(12-10-23)20(26)22-18-17-6-13-27-19(17)21(18)7-1-2-8-21/h3-5,14,17-19,25H,1-2,6-13H2,(H,22,26)
InChIKeyMLVMQMQWRILETP-UHFFFAOYSA-N
XLogP2.57
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109392077
4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401814
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide
CID 112835191
N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401678
N-(3-chlorophenyl)-4-(3-hydroxyphenyl)piperazine-1-carboxamide
CID 78819248
2-methyl-1-(1-phenylpiperidin-3-yl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395427
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide
CID 109391588
4-(3-hydroxyphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 112835200
1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 99850452
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide (CID 127659184) is 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide is O=C(NC1C2CCOC2C12CCCC2)N1CCN(c2cccc(O)c2)CC1.
What is the InChIKey of 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide?
The InChIKey is MLVMQMQWRILETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-16-5-3-4-15(14-16)23-9-11-24(12-10-23)20(26)22-18-17-6-13-27-19(17)21(18)7-1-2-8-21/h3-5,14,17-19,25H,1-2,6-13H2,(H,22,26).
What are the key properties of 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide?
4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide is sourced from PubChem (CID 127659184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).