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

C29H44N2O5 — CID 155990076

IUPAC5-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
SMILESCCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)CC3(O)CCCCC3)CCO2)C1=O
InChIInChI=1S/C29H44N2O5/c1-2-3-17-30-18-20-35-25-13-6-5-11-24(25)12-7-10-16-29(27(30)33)23-31(19-21-36-29)26(32)22-28(34)14-8-4-9-15-28/h5-6,11,13,34H,2-4,7-10,12,14-23H2,1H3
InChIKeySIHBYQXDKDQHHH-UHFFFAOYSA-N
MW500.68 g/mol
LogP4.10
Rot. Bonds5

About 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

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 (PubChem CID 155990076) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID155990076
Molecular FormulaC29H44N2O5
Molecular Weight500.68 g/mol
Exact Mass500.33
IUPAC Name5-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
SMILESCCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)CC3(O)CCCCC3)CCO2)C1=O
InChIInChI=1S/C29H44N2O5/c1-2-3-17-30-18-20-35-25-13-6-5-11-24(25)12-7-10-16-29(27(30)33)23-31(19-21-36-29)26(32)22-28(34)14-8-4-9-15-28/h5-6,11,13,34H,2-4,7-10,12,14-23H2,1H3
InChIKeySIHBYQXDKDQHHH-UHFFFAOYSA-N
XLogP4.10
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-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
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
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-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
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-(1-hydroxycyclohexyl)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-(1-hydroxycyclohexyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 155990076) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)CC3(O)CCCCC3)CCO2)C1=O.
What is the InChIKey of 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?
The InChIKey is SIHBYQXDKDQHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-2-3-17-30-18-20-35-25-13-6-5-11-24(25)12-7-10-16-29(27(30)33)23-31(19-21-36-29)26(32)22-28(34)14-8-4-9-15-28/h5-6,11,13,34H,2-4,7-10,12,14-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 500.68 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155990076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).