ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate

C31H44N2O3 — CID 134905960

IUPACethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate
SMILESCCCN1C(C)=C(C(=O)NC(C)c2ccccc2)C(C2CCC3CC2C3(C)C)C(C(=O)OCC)=C1C
InChIInChI=1S/C31H44N2O3/c1-8-17-33-20(4)26(29(34)32-19(3)22-13-11-10-12-14-22)28(27(21(33)5)30(35)36-9-2)24-16-15-23-18-25(24)31(23,6)7/h10-14,19,23-25,28H,8-9,15-18H2,1-7H3,(H,32,34)
InChIKeyQUEOTGOSQFPKER-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.39
Rot. Bonds8

About ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate

ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate (PubChem CID 134905960) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate
PubChem CID134905960
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Nameethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate
SMILESCCCN1C(C)=C(C(=O)NC(C)c2ccccc2)C(C2CCC3CC2C3(C)C)C(C(=O)OCC)=C1C
InChIInChI=1S/C31H44N2O3/c1-8-17-33-20(4)26(29(34)32-19(3)22-13-11-10-12-14-22)28(27(21(33)5)30(35)36-9-2)24-16-15-23-18-25(24)31(23,6)7/h10-14,19,23-25,28H,8-9,15-18H2,1-7H3,(H,32,34)
InChIKeyQUEOTGOSQFPKER-UHFFFAOYSA-N
XLogP6.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate (CID 134905960) is ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate is CCCN1C(C)=C(C(=O)NC(C)c2ccccc2)C(C2CCC3CC2C3(C)C)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate?
The InChIKey is QUEOTGOSQFPKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-8-17-33-20(4)26(29(34)32-19(3)22-13-11-10-12-14-22)28(27(21(33)5)30(35)36-9-2)24-16-15-23-18-25(24)31(23,6)7/h10-14,19,23-25,28H,8-9,15-18H2,1-7H3,(H,32,34).
What are the key properties of ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate?
ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate has a molecular weight of 492.70 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2,6-dimethyl-5-(1-phenylethylcarbamoyl)-1-propyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 134905960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).