(4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone

C21H26N2O2 — CID 167920924

IUPAC(4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@@H]3CC[C@H]2C32CC2)CC1
InChIInChI=1S/C21H26N2O2/c24-19(15-4-2-1-3-5-15)22-10-12-23(13-11-22)20(25)17-14-16-6-7-18(17)21(16)8-9-21/h1-5,16-18H,6-14H2/t16-,17+,18+/m0/s1
InChIKeyWXGQOZRCKLHUGA-RCCFBDPRSA-N
MW338.45 g/mol
LogP2.80
Rot. Bonds2

About (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone

(4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone (PubChem CID 167920924) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone.

Molecular Properties

Compound Name(4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone
PubChem CID167920924
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@@H]3CC[C@H]2C32CC2)CC1
InChIInChI=1S/C21H26N2O2/c24-19(15-4-2-1-3-5-15)22-10-12-23(13-11-22)20(25)17-14-16-6-7-18(17)21(16)8-9-21/h1-5,16-18H,6-14H2/t16-,17+,18+/m0/s1
InChIKeyWXGQOZRCKLHUGA-RCCFBDPRSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-aminocyclopentyl)-(4-benzoylpiperazin-1-yl)methanone
CID 119683412
(5-aminopyrazolidin-3-yl)-(4-benzoylpiperazin-1-yl)methanone
CID 75257960
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050
(1-benzoyl-4-phenylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 42680169
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(4-aminopiperazin-1-yl)-phenylmethanone
CID 12554633
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 124801518
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
4-benzoyl-N,N-dimethylpiperazine-1-carboxamide
CID 1121209
2-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975159
[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 51894502
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181198

Frequently Asked Questions

What is the IUPAC name of (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone?
The IUPAC name of (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone (CID 167920924) is (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone.
What is the SMILES notation for (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone?
The canonical SMILES for (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone is O=C(c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@@H]3CC[C@H]2C32CC2)CC1.
What is the InChIKey of (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone?
The InChIKey is WXGQOZRCKLHUGA-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-19(15-4-2-1-3-5-15)22-10-12-23(13-11-22)20(25)17-14-16-6-7-18(17)21(16)8-9-21/h1-5,16-18H,6-14H2/t16-,17+,18+/m0/s1.
What are the key properties of (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone?
(4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylpiperazin-1-yl)-[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methanone is sourced from PubChem (CID 167920924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).