2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone

C28H31N5O3 — CID 123894079

IUPAC2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCC1=C(Oc2ccc3cc(CN4CCN(C(=O)CO)CC4)cnc3c2)C=CC(c2ccn[nH]2)=CCC1
InChIInChI=1S/C28H31N5O3/c1-20-3-2-4-22(25-9-10-30-31-25)6-8-27(20)36-24-7-5-23-15-21(17-29-26(23)16-24)18-32-11-13-33(14-12-32)28(35)19-34/h4-10,15-17,34H,2-3,11-14,18-19H2,1H3,(H,30,31)
InChIKeyRVFLIUYEZBWHCT-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.68
Rot. Bonds6

About 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone

2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 123894079) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone
PubChem CID123894079
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCC1=C(Oc2ccc3cc(CN4CCN(C(=O)CO)CC4)cnc3c2)C=CC(c2ccn[nH]2)=CCC1
InChIInChI=1S/C28H31N5O3/c1-20-3-2-4-22(25-9-10-30-31-25)6-8-27(20)36-24-7-5-23-15-21(17-29-26(23)16-24)18-32-11-13-33(14-12-32)28(35)19-34/h4-10,15-17,34H,2-3,11-14,18-19H2,1H3,(H,30,31)
InChIKeyRVFLIUYEZBWHCT-UHFFFAOYSA-N
XLogP3.68
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

3-hydroxy-1-[1-[[6-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 123798833
2-hydroxy-1-[4-[[7-(trifluoromethyl)quinolin-3-yl]methyl]piperazin-1-yl]ethanone
CID 135128472
2-hydroxy-1-[(3R)-3-[methyl-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]amino]pyrrolidin-1-yl]ethanone
CID 87055602
3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 123306166
(3S)-3-hydroxy-1-[1-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 87055521
[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl] carbamate
CID 129110815
5-(1H-pyrazol-5-yl)-2-[6-(pyrrolidin-1-ylmethyl)naphthalen-2-yl]oxypyridine
CID 72950855
1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58285187
N-pyrimidin-2-yl-4-(quinolin-3-ylmethyl)piperazine-1-carboxamide
CID 11653164
1-[4-[[5-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone
CID 72948594
5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane
CID 126602839
ethyl 4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazine-1-carboxylate
CID 91776475

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone (CID 123894079) is 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone is CC1=C(Oc2ccc3cc(CN4CCN(C(=O)CO)CC4)cnc3c2)C=CC(c2ccn[nH]2)=CCC1.
What is the InChIKey of 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is RVFLIUYEZBWHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-20-3-2-4-22(25-9-10-30-31-25)6-8-27(20)36-24-7-5-23-15-21(17-29-26(23)16-24)18-32-11-13-33(14-12-32)28(35)19-34/h4-10,15-17,34H,2-3,11-14,18-19H2,1H3,(H,30,31).
What are the key properties of 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone?
2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 485.59 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[7-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxyquinolin-3-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123894079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).