1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C27H36N2O5 — CID 5174173

IUPAC1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C24CCC(C)(C(=O)O2)C4(C)C)C3)cc1
InChIInChI=1S/C27H36N2O5/c1-5-33-20-8-6-19(7-9-20)21(30)28-15-12-26(13-16-28)14-17-29(18-26)22(31)27-11-10-25(4,23(32)34-27)24(27,2)3/h6-9H,5,10-18H2,1-4H3
InChIKeyIUALTZADMJDYRI-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.66
Rot. Bonds4

About 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 5174173) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID5174173
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C24CCC(C)(C(=O)O2)C4(C)C)C3)cc1
InChIInChI=1S/C27H36N2O5/c1-5-33-20-8-6-19(7-9-20)21(30)28-15-12-26(13-16-28)14-17-29(18-26)22(31)27-11-10-25(4,23(32)34-27)24(27,2)3/h6-9H,5,10-18H2,1-4H3
InChIKeyIUALTZADMJDYRI-UHFFFAOYSA-N
XLogP3.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 98135831
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379
1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(tetrazol-1-yl)ethanone
CID 3262527
3-[2-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3504433
8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3672245
1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2-fluorophenoxy)propan-1-one
CID 3808183
(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 737378
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3824111
N-(4-bromo-2-chlorophenyl)-8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3861917
(1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 752922

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 5174173) is 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CCOc1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C24CCC(C)(C(=O)O2)C4(C)C)C3)cc1.
What is the InChIKey of 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is IUALTZADMJDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-5-33-20-8-6-19(7-9-20)21(30)28-15-12-26(13-16-28)14-17-29(18-26)22(31)27-11-10-25(4,23(32)34-27)24(27,2)3/h6-9H,5,10-18H2,1-4H3.
What are the key properties of 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 468.59 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 5174173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).