ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate

C27H31N3O5 — CID 42435198

IUPACethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(COC)n(Cc3cccc4ccccc34)c(C)cc2=O)CC1
InChIInChI=1S/C27H31N3O5/c1-4-35-27(33)29-14-12-28(13-15-29)26(32)25-23(18-34-3)30(19(2)16-24(25)31)17-21-10-7-9-20-8-5-6-11-22(20)21/h5-11,16H,4,12-15,17-18H2,1-3H3
InChIKeyLNJREFACLYWCLS-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 42435198) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID42435198
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nameethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(COC)n(Cc3cccc4ccccc34)c(C)cc2=O)CC1
InChIInChI=1S/C27H31N3O5/c1-4-35-27(33)29-14-12-28(13-15-29)26(32)25-23(18-34-3)30(19(2)16-24(25)31)17-21-10-7-9-20-8-5-6-11-22(20)21/h5-11,16H,4,12-15,17-18H2,1-3H3
InChIKeyLNJREFACLYWCLS-UHFFFAOYSA-N
XLogP3.42
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate (CID 42435198) is ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2c(COC)n(Cc3cccc4ccccc34)c(C)cc2=O)CC1.
What is the InChIKey of ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is LNJREFACLYWCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-4-35-27(33)29-14-12-28(13-15-29)26(32)25-23(18-34-3)30(19(2)16-24(25)31)17-21-10-7-9-20-8-5-6-11-22(20)21/h5-11,16H,4,12-15,17-18H2,1-3H3.
What are the key properties of ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42435198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).