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

C32H36N4O3 — CID 123798833

IUPAC3-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
SMILESCC1=C(Oc2ccc3cc(CN4CCC(N5CCC(O)C5=O)CC4)ccc3c2)C=CC(c2ccn[nH]2)=CCC1
InChIInChI=1S/C32H36N4O3/c1-22-3-2-4-24(29-11-15-33-34-29)8-10-31(22)39-28-9-7-25-19-23(5-6-26(25)20-28)21-35-16-12-27(13-17-35)36-18-14-30(37)32(36)38/h4-11,15,19-20,27,30,37H,2-3,12-14,16-18,21H2,1H3,(H,33,34)
InChIKeyZDHWCPSKKIMEQP-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.21
Rot. Bonds6

About 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

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 (PubChem CID 123798833) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123798833
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name3-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
SMILESCC1=C(Oc2ccc3cc(CN4CCC(N5CCC(O)C5=O)CC4)ccc3c2)C=CC(c2ccn[nH]2)=CCC1
InChIInChI=1S/C32H36N4O3/c1-22-3-2-4-24(29-11-15-33-34-29)8-10-31(22)39-28-9-7-25-19-23(5-6-26(25)20-28)21-35-16-12-27(13-17-35)36-18-14-30(37)32(36)38/h4-11,15,19-20,27,30,37H,2-3,12-14,16-18,21H2,1H3,(H,33,34)
InChIKeyZDHWCPSKKIMEQP-UHFFFAOYSA-N
XLogP5.21
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(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
5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane
CID 126602839
[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
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]azepan-2-one
CID 134794419
1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1,3-diazinan-2-one
CID 134794985
1-[(6-methoxynaphthalen-2-yl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine
CID 125118230
4-methyl-1-(naphthalen-2-ylmethyl)piperidine
CID 15153361
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(Oc2ccc3cc(CN4CCC(N5CCC(O)C5=O)CC4)ccc3c2)C=CC(c2ccn[nH]2)=CCC1.
What is the InChIKey of 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?
The InChIKey is ZDHWCPSKKIMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-22-3-2-4-24(29-11-15-33-34-29)8-10-31(22)39-28-9-7-25-19-23(5-6-26(25)20-28)21-35-16-12-27(13-17-35)36-18-14-30(37)32(36)38/h4-11,15,19-20,27,30,37H,2-3,12-14,16-18,21H2,1H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 524.67 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123798833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).