5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C29H45N3O4 — CID 133070173

IUPAC5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)CN3CCC(C)CC3)CCO2)C1=O
InChIInChI=1S/C29H45N3O4/c1-3-4-15-31-18-20-35-26-11-6-5-9-25(26)10-7-8-14-29(28(31)34)23-32(19-21-36-29)27(33)22-30-16-12-24(2)13-17-30/h5-6,9,11,24H,3-4,7-8,10,12-23H2,1-2H3
InChIKeyRXYVYRYRDMMXBR-UHFFFAOYSA-N
MW499.70 g/mol
LogP3.75
Rot. Bonds5

About 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070173) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

Compound Name5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID133070173
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Name5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)CN3CCC(C)CC3)CCO2)C1=O
InChIInChI=1S/C29H45N3O4/c1-3-4-15-31-18-20-35-26-11-6-5-9-25(26)10-7-8-14-29(28(31)34)23-32(19-21-36-29)27(33)22-30-16-12-24(2)13-17-30/h5-6,9,11,24H,3-4,7-8,10,12-23H2,1-2H3
InChIKeyRXYVYRYRDMMXBR-UHFFFAOYSA-N
XLogP3.75
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one with MolForge

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Related Compounds

5-butyl-4'-[2-(1-hydroxycyclohexyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 155990076
5-butyl-4'-[2-(2-methylbenzimidazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072150
5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070212
4'-(2-cyclopropylacetyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064224
5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133065843
5-butyl-4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072144
5-butyl-4'-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070417
5-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064181
N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide
CID 133070310
N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide
CID 133070348
5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133069002
4'-[2-(2,6-dimethylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070443

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The IUPAC name of 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070173) is 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.
What is the SMILES notation for 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The canonical SMILES for 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)CN3CCC(C)CC3)CCO2)C1=O.
What is the InChIKey of 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The InChIKey is RXYVYRYRDMMXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-3-4-15-31-18-20-35-26-11-6-5-9-25(26)10-7-8-14-29(28(31)34)23-32(19-21-36-29)27(33)22-30-16-12-24(2)13-17-30/h5-6,9,11,24H,3-4,7-8,10,12-23H2,1-2H3.
What are the key properties of 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 499.70 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).