3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C26H32N2O3 — CID 66902037

IUPAC3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C(C)(C)C)cc2)C(=O)O3)c1
InChIInChI=1S/C26H32N2O3/c1-19-6-5-7-21(16-19)23(29)27-14-12-26(13-15-27)18-28(24(30)31-26)17-20-8-10-22(11-9-20)25(2,3)4/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyBYDHJMDRKRFOAL-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.92
Rot. Bonds3

About 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66902037) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66902037
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C(C)(C)C)cc2)C(=O)O3)c1
InChIInChI=1S/C26H32N2O3/c1-19-6-5-7-21(16-19)23(29)27-14-12-26(13-15-27)18-28(24(30)31-26)17-20-8-10-22(11-9-20)25(2,3)4/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyBYDHJMDRKRFOAL-UHFFFAOYSA-N
XLogP4.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66902037) is 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1cccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C(C)(C)C)cc2)C(=O)O3)c1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is BYDHJMDRKRFOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19-6-5-7-21(16-19)23(29)27-14-12-26(13-15-27)18-28(24(30)31-26)17-20-8-10-22(11-9-20)25(2,3)4/h5-11,16H,12-15,17-18H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66902037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).