1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C26H38N4O2 — CID 110074897

IUPAC1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCCn1cc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)c(C)n1
InChIInChI=1S/C26H38N4O2/c1-4-30-20-23(21(2)27-30)19-29-15-13-26(14-16-29)12-8-7-10-22-9-5-6-11-24(22)32-18-17-28(3)25(26)31/h5-6,9,11,20H,4,7-8,10,12-19H2,1-3H3
InChIKeyXXSFIHCQRWTMGV-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.06
Rot. Bonds3

About 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110074897) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID110074897
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCCn1cc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)c(C)n1
InChIInChI=1S/C26H38N4O2/c1-4-30-20-23(21(2)27-30)19-29-15-13-26(14-16-29)12-8-7-10-22-9-5-6-11-24(22)32-18-17-28(3)25(26)31/h5-6,9,11,20H,4,7-8,10,12-19H2,1-3H3
InChIKeyXXSFIHCQRWTMGV-UHFFFAOYSA-N
XLogP4.06
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

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
5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133073651
1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074888
(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064788
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
5-methyl-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843
1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066755
5-methyl-1'-[2-(2-methylphenyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133071862
1'-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133067840
1'-[(2,3-dimethoxyphenyl)methyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110063019

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110074897) is 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is CCn1cc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)c(C)n1.
What is the InChIKey of 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is XXSFIHCQRWTMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-4-30-20-23(21(2)27-30)19-29-15-13-26(14-16-29)12-8-7-10-22-9-5-6-11-24(22)32-18-17-28(3)25(26)31/h5-6,9,11,20H,4,7-8,10,12-19H2,1-3H3.
What are the key properties of 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 438.62 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110074897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).