methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate

C22H23NO3 — CID 58420558

IUPACmethyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Cc2cc3c4c(c2)CCCC4CCC3)cn1
InChIInChI=1S/C22H23NO3/c1-26-22(25)19-9-8-18(13-23-19)20(24)12-14-10-16-6-2-4-15-5-3-7-17(11-14)21(15)16/h8-11,13,15H,2-7,12H2,1H3
InChIKeyCUNMXUZTOZWBOQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.05
Rot. Bonds4

About methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate

methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate (PubChem CID 58420558) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate
PubChem CID58420558
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Cc2cc3c4c(c2)CCCC4CCC3)cn1
InChIInChI=1S/C22H23NO3/c1-26-22(25)19-9-8-18(13-23-19)20(24)12-14-10-16-6-2-4-15-5-3-7-17(11-14)21(15)16/h8-11,13,15H,2-7,12H2,1H3
InChIKeyCUNMXUZTOZWBOQ-UHFFFAOYSA-N
XLogP4.05
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate (CID 58420558) is methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate is COC(=O)c1ccc(C(=O)Cc2cc3c4c(c2)CCCC4CCC3)cn1.
What is the InChIKey of methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate?
The InChIKey is CUNMXUZTOZWBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-22(25)19-9-8-18(13-23-19)20(24)12-14-10-16-6-2-4-15-5-3-7-17(11-14)21(15)16/h8-11,13,15H,2-7,12H2,1H3.
What are the key properties of methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate?
methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate is sourced from PubChem (CID 58420558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).