ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate

C18H23NO3 — CID 143246600

IUPACethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1C1CC1)C(=O)CCC(C)C2
InChIInChI=1S/C18H23NO3/c1-4-22-18(21)15-11(3)19-13-9-10(2)5-8-14(20)17(13)16(15)12-6-7-12/h10,12H,4-9H2,1-3H3
InChIKeyRCWSXLKNBJFDIE-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.60
Rot. Bonds3

About ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate

ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate (PubChem CID 143246600) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate
PubChem CID143246600
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1C1CC1)C(=O)CCC(C)C2
InChIInChI=1S/C18H23NO3/c1-4-22-18(21)15-11(3)19-13-9-10(2)5-8-14(20)17(13)16(15)12-6-7-12/h10,12H,4-9H2,1-3H3
InChIKeyRCWSXLKNBJFDIE-UHFFFAOYSA-N
XLogP3.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate (CID 143246600) is ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate is CCOC(=O)c1c(C)nc2c(c1C1CC1)C(=O)CCC(C)C2.
What is the InChIKey of ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate?
The InChIKey is RCWSXLKNBJFDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-22-18(21)15-11(3)19-13-9-10(2)5-8-14(20)17(13)16(15)12-6-7-12/h10,12H,4-9H2,1-3H3.
What are the key properties of ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate?
ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2,8-dimethyl-5-oxo-6,7,8,9-tetrahydrocyclohepta[b]pyridine-3-carboxylate is sourced from PubChem (CID 143246600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).