1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

C28H38N4O3 — CID 155990066

IUPAC1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
SMILESCCn1nc(C2CC2)cc1C(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1
InChIInChI=1S/C28H38N4O3/c1-2-32-24(20-23(30-32)21-11-12-21)26(33)31-17-14-28(15-18-31)13-6-5-9-22-8-3-4-10-25(22)35-19-7-16-29-27(28)34/h3-4,8,10,20-21H,2,5-7,9,11-19H2,1H3,(H,29,34)
InChIKeyAGELDINELROKRP-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.31
Rot. Bonds3

About 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 155990066) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
PubChem CID155990066
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
SMILESCCn1nc(C2CC2)cc1C(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1
InChIInChI=1S/C28H38N4O3/c1-2-32-24(20-23(30-32)21-11-12-21)26(33)31-17-14-28(15-18-31)13-6-5-9-22-8-3-4-10-25(22)35-19-7-16-29-27(28)34/h3-4,8,10,20-21H,2,5-7,9,11-19H2,1H3,(H,29,34)
InChIKeyAGELDINELROKRP-UHFFFAOYSA-N
XLogP4.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one with MolForge

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Related Compounds

1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064251
1'-[3-[5-(1-acetylpiperidin-4-yl)pyrazin-2-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070999
1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067508
1'-[3-[6-(1-acetylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110062760
1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110074759
1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064252
1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110064171
1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068491
1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067103
1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110062758
1'-[3-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133065995
1'-[2-[3-(hydroxymethyl)phenoxy]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067557

Frequently Asked Questions

What is the IUPAC name of 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
The IUPAC name of 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 155990066) is 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.
What is the SMILES notation for 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
The canonical SMILES for 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is CCn1nc(C2CC2)cc1C(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1.
What is the InChIKey of 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
The InChIKey is AGELDINELROKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-2-32-24(20-23(30-32)21-11-12-21)26(33)31-17-14-28(15-18-31)13-6-5-9-22-8-3-4-10-25(22)35-19-7-16-29-27(28)34/h3-4,8,10,20-21H,2,5-7,9,11-19H2,1H3,(H,29,34).
What are the key properties of 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one has a molecular weight of 478.64 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 155990066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).