[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone

C28H33ClN4O2 — CID 166820134

IUPAC[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone
SMILESC=C(Nc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)c(N2CCC3(COC3)C2)c1)C1CC1
InChIInChI=1S/C28H33ClN4O2/c1-19(20-5-6-20)31-23-7-8-24(25(14-23)32-11-9-28(16-32)17-35-18-28)27(34)33-12-10-30-15-26(33)21-3-2-4-22(29)13-21/h2-4,7-8,13-14,20,26,30-31H,1,5-6,9-12,15-18H2
InChIKeyLUJYXYXRXTWJSJ-UHFFFAOYSA-N
MW493.05 g/mol
LogP4.69
Rot. Bonds6

About [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone

[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone (PubChem CID 166820134) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone
PubChem CID166820134
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC Name[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone
SMILESC=C(Nc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)c(N2CCC3(COC3)C2)c1)C1CC1
InChIInChI=1S/C28H33ClN4O2/c1-19(20-5-6-20)31-23-7-8-24(25(14-23)32-11-9-28(16-32)17-35-18-28)27(34)33-12-10-30-15-26(33)21-3-2-4-22(29)13-21/h2-4,7-8,13-14,20,26,30-31H,1,5-6,9-12,15-18H2
InChIKeyLUJYXYXRXTWJSJ-UHFFFAOYSA-N
XLogP4.69
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone with MolForge

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 176310527
N-[(3-chlorophenyl)methyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 176310533
N-[(2-amino-5-chlorophenyl)methyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 176310550
US10081623, Example 9
CID 118931283
N-[(3-Chlorophenyl)methyl]-4-acetamido-2-(piperidin-1-YL)benzamide
CID 53145931
N-[(3-Chlorophenyl)methyl]-4-cyclopropaneamido-2-(piperidin-1-YL)benzamide
CID 53145965
N-[(3-Chlorophenyl)methyl]-4-acetamido-2-(morpholin-4-YL)benzamide
CID 53146055
N-[(4-Chlorophenyl)methyl]-4-cyclopropaneamido-2-(morpholin-4-YL)benzamide
CID 53146086
N-[(3-Chlorophenyl)methyl]-4-cyclopropaneamido-2-(morpholin-4-YL)benzamide
CID 53146094
N-[(3-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 176310528
N-[2-(3-chlorophenyl)ethyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 176310545
7-{4-[(3-chlorophenyl)carbonyl]piperazin-1-yl}-1-cyclopropyl-6-fluoro-N-(2-methylpropyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
CID 1894090

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone?
The IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone (CID 166820134) is [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone.
What is the SMILES notation for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone?
The canonical SMILES for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone is C=C(Nc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)c(N2CCC3(COC3)C2)c1)C1CC1.
What is the InChIKey of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone?
The InChIKey is LUJYXYXRXTWJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c1-19(20-5-6-20)31-23-7-8-24(25(14-23)32-11-9-28(16-32)17-35-18-28)27(34)33-12-10-30-15-26(33)21-3-2-4-22(29)13-21/h2-4,7-8,13-14,20,26,30-31H,1,5-6,9-12,15-18H2.
What are the key properties of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone?
[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone has a molecular weight of 493.05 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1-cyclopropylethenylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]methanone is sourced from PubChem (CID 166820134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).