5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C29H36N4O2 — CID 110064772

IUPAC5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCN1CC2(CCCCc3ccccc3OCC1=O)CCN(Cc1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C29H36N4O2/c1-31-23-29(14-5-4-8-25-7-2-3-9-27(25)35-22-28(31)34)15-19-32(20-16-29)21-24-10-12-26(13-11-24)33-18-6-17-30-33/h2-3,6-7,9-13,17-18H,4-5,8,14-16,19-23H2,1H3
InChIKeyFEUGECGDYJAUBL-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.72
Rot. Bonds3

About 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 110064772) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID110064772
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCN1CC2(CCCCc3ccccc3OCC1=O)CCN(Cc1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C29H36N4O2/c1-31-23-29(14-5-4-8-25-7-2-3-9-27(25)35-22-28(31)34)15-19-32(20-16-29)21-24-10-12-26(13-11-24)33-18-6-17-30-33/h2-3,6-7,9-13,17-18H,4-5,8,14-16,19-23H2,1H3
InChIKeyFEUGECGDYJAUBL-UHFFFAOYSA-N
XLogP4.72
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one with MolForge

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Related Compounds

5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133070821
1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133065892
2-(2-hydroxyethyl)-8-[(4-pyrazol-1-ylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70741090
1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066986
(3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110074937
7-methyl-1'-(2-phenylacetyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066095
1'-[(4-chlorophenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065603
1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one
CID 110066359
(3R)-1'-[(4-methoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133072940
1'-(4-ethylthiadiazole-5-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071534
1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2738459

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 110064772) is 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is CN1CC2(CCCCc3ccccc3OCC1=O)CCN(Cc1ccc(-n3cccn3)cc1)CC2.
What is the InChIKey of 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is FEUGECGDYJAUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-31-23-29(14-5-4-8-25-7-2-3-9-27(25)35-22-28(31)34)15-19-32(20-16-29)21-24-10-12-26(13-11-24)33-18-6-17-30-33/h2-3,6-7,9-13,17-18H,4-5,8,14-16,19-23H2,1H3.
What are the key properties of 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 472.63 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 110064772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).