9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione

C27H32N2O5 — CID 154680021

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)N4CCOCC4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H32N2O5/c1-4-5-20-14-18(2)23(19(3)15-20)24-21(30)16-27(17-22(24)31)6-8-28(9-7-27)25(32)26(33)29-10-12-34-13-11-29/h14-15,24H,6-13,16-17H2,1-3H3
InChIKeyQSGULMBSWRHFII-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.16
Rot. Bonds1

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 154680021) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID154680021
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)N4CCOCC4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H32N2O5/c1-4-5-20-14-18(2)23(19(3)15-20)24-21(30)16-27(17-22(24)31)6-8-28(9-7-27)25(32)26(33)29-10-12-34-13-11-29/h14-15,24H,6-13,16-17H2,1-3H3
InChIKeyQSGULMBSWRHFII-UHFFFAOYSA-N
XLogP2.16
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425489
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425490
3-[2-(Difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139466489
3-[2-(2,2-Difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477108
3-[2-(1,1-Difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477637
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 154680003
3-Acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione
CID 155577358
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-[2-(2,2,2-trifluoroethoxy)acetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 156078332
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-[2-(trifluoromethoxy)acetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 156078476
3-[2-(Difluoromethoxy)propanoyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 156078486
2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone
CID 68880706
2-[3,5-Dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]-1-morpholin-4-ylethanone
CID 68880709

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 154680021) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)N4CCOCC4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is QSGULMBSWRHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-5-20-14-18(2)23(19(3)15-20)24-21(30)16-27(17-22(24)31)6-8-28(9-7-27)25(32)26(33)29-10-12-34-13-11-29/h14-15,24H,6-13,16-17H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 464.56 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-yl-2-oxoacetyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 154680021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).