ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate

C16H23NO2 — CID 116533140

IUPACethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
SMILESCCCc1nc2c(cc1C(=O)OCC)CCCCC2
InChIInChI=1S/C16H23NO2/c1-3-8-15-13(16(18)19-4-2)11-12-9-6-5-7-10-14(12)17-15/h11H,3-10H2,1-2H3
InChIKeyHNVPLMHMHUFCAC-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate

ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate (PubChem CID 116533140) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
PubChem CID116533140
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Nameethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
SMILESCCCc1nc2c(cc1C(=O)OCC)CCCCC2
InChIInChI=1S/C16H23NO2/c1-3-8-15-13(16(18)19-4-2)11-12-9-6-5-7-10-14(12)17-15/h11H,3-10H2,1-2H3
InChIKeyHNVPLMHMHUFCAC-UHFFFAOYSA-N
XLogP3.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
ethyl 2-ethyl-8-methyl-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 116532881
methyl 2-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
CID 141442013
diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
CID 102151340
ethyl 5-ethyl-2-methyl-6-propylpyridine-3-carboxylate
CID 112561934
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 97036567
ethyl 2-amino-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate
CID 54595310
ethyl 3-propyl-1,2-thiazole-4-carboxylate
CID 127263091
6-methyl-2-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 116533203
3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 46741372
ethyl 1-phenyl-5,6,7,8-tetrahydropyrazolo[5,4-b]quinoline-3-carboxylate
CID 46197405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate (CID 116533140) is ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate is CCCc1nc2c(cc1C(=O)OCC)CCCCC2.
What is the InChIKey of ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate?
The InChIKey is HNVPLMHMHUFCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-8-15-13(16(18)19-4-2)11-12-9-6-5-7-10-14(12)17-15/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate?
ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate has a molecular weight of 261.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate is sourced from PubChem (CID 116533140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).