N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide

C27H27N3O4 — CID 155592093

IUPACN-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CN(C(=O)NC(=O)c4ccccn4)C3)CC2=O)c(C)c1
InChIInChI=1S/C27H27N3O4/c1-4-7-18-10-16(2)24(17(3)11-18)25-22(31)12-19(13-23(25)32)20-14-30(15-20)27(34)29-26(33)21-8-5-6-9-28-21/h5-6,8-11,19-20,25H,12-15H2,1-3H3,(H,29,33,34)
InChIKeyLDYAGIMASMRMGQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.18
Rot. Bonds3

About N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide

N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 155592093) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID155592093
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CN(C(=O)NC(=O)c4ccccn4)C3)CC2=O)c(C)c1
InChIInChI=1S/C27H27N3O4/c1-4-7-18-10-16(2)24(17(3)11-18)25-22(31)12-19(13-23(25)32)20-14-30(15-20)27(34)29-26(33)21-8-5-6-9-28-21/h5-6,8-11,19-20,25H,12-15H2,1-3H3,(H,29,33,34)
InChIKeyLDYAGIMASMRMGQ-UHFFFAOYSA-N
XLogP3.18
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide
CID 155591963
[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
CID 139478086
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477270
N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
CID 130239203
N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139478016
N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
CID 118967942
N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
CID 118967940
N-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]pyridine-2-carboxamide
CID 110741555
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]pyridine-2-carboxamide
CID 60813372
N-[5-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-2-methylphenyl]pyridine-2-carboxamide
CID 172661840
N-(2-chloro-4,6-dimethylphenyl)pyridine-2-carboxamide
CID 19224279
6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 139492749

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide (CID 155592093) is N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC(C3CN(C(=O)NC(=O)c4ccccn4)C3)CC2=O)c(C)c1.
What is the InChIKey of N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is LDYAGIMASMRMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-7-18-10-16(2)24(17(3)11-18)25-22(31)12-19(13-23(25)32)20-14-30(15-20)27(34)29-26(33)21-8-5-6-9-28-21/h5-6,8-11,19-20,25H,12-15H2,1-3H3,(H,29,33,34).
What are the key properties of N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide?
N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]azetidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 155592093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).