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

C27H28N2O3 — CID 139478002

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)c4cccnc4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H28N2O3/c1-4-6-20-13-18(2)24(19(3)14-20)25-22(30)15-27(16-23(25)31)8-11-29(12-9-27)26(32)21-7-5-10-28-17-21/h5,7,10,13-14,17,25H,8-9,11-12,15-16H2,1-3H3
InChIKeyMEWMPRJMJICPCC-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.01
Rot. Bonds2

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139478002) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139478002
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)c4cccnc4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H28N2O3/c1-4-6-20-13-18(2)24(19(3)14-20)25-22(30)15-27(16-23(25)31)8-11-29(12-9-27)26(32)21-7-5-10-28-17-21/h5,7,10,13-14,17,25H,8-9,11-12,15-16H2,1-3H3
InChIKeyMEWMPRJMJICPCC-UHFFFAOYSA-N
XLogP4.01
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685140
4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide
CID 157372914
N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
CID 154680031
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
CID 167065880
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[3-(4-methoxy-2-pyridinyl)-3-oxopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 160656801
9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione
CID 155577264
(2-methoxy-7-azaspiro[3.5]nonan-7-yl)-pyridin-3-ylmethanone
CID 97451282
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 164708868
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124985805
[4-hydroxy-2-(pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-(4-methylphenyl)methanone
CID 171913207
(4-methoxy-3-methylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802881
[4-(2-methoxy-4,5-dimethylbenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802901

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139478002) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)c4cccnc4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is MEWMPRJMJICPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-6-20-13-18(2)24(19(3)14-20)25-22(30)15-27(16-23(25)31)8-11-29(12-9-27)26(32)21-7-5-10-28-17-21/h5,7,10,13-14,17,25H,8-9,11-12,15-16H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 428.53 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139478002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).