[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone

C27H33ClN4O2 — CID 69124226

IUPAC[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone
SMILESO=C(C1CCCCCC2(CC1)CC(c1ccccc1)=NO2)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C27H33ClN4O2/c28-23-11-7-15-29-25(23)31-16-18-32(19-17-31)26(33)22-10-5-2-6-13-27(14-12-22)20-24(30-34-27)21-8-3-1-4-9-21/h1,3-4,7-9,11,15,22H,2,5-6,10,12-14,16-20H2
InChIKeyGBUVBPKOHLHSHK-UHFFFAOYSA-N
MW481.04 g/mol
LogP5.31
Rot. Bonds3

About [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone

[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone (PubChem CID 69124226) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone
PubChem CID69124226
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone
SMILESO=C(C1CCCCCC2(CC1)CC(c1ccccc1)=NO2)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C27H33ClN4O2/c28-23-11-7-15-29-25(23)31-16-18-32(19-17-31)26(33)22-10-5-2-6-13-27(14-12-22)20-24(30-34-27)21-8-3-1-4-9-21/h1,3-4,7-9,11,15,22H,2,5-6,10,12-14,16-20H2
InChIKeyGBUVBPKOHLHSHK-UHFFFAOYSA-N
XLogP5.31
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylphenyl]methanone
CID 143800591
N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87781852
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 16665411
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 94283741
cis-(1R,3S)-3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065880
(4R)-4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 94525523
[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357788
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 56798652
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318345
cyclopropyl-[3-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 56537293
(4S)-4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 94178191
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-ethoxycyclopentyl)methanone
CID 126810332

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone?
The IUPAC name of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone (CID 69124226) is [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone.
What is the SMILES notation for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone?
The canonical SMILES for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone is O=C(C1CCCCCC2(CC1)CC(c1ccccc1)=NO2)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone?
The InChIKey is GBUVBPKOHLHSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c28-23-11-7-15-29-25(23)31-16-18-32(19-17-31)26(33)22-10-5-2-6-13-27(14-12-22)20-24(30-34-27)21-8-3-1-4-9-21/h1,3-4,7-9,11,15,22H,2,5-6,10,12-14,16-20H2.
What are the key properties of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone?
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone has a molecular weight of 481.04 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone is sourced from PubChem (CID 69124226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).