2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate

C27H28N4O4 — CID 6733838

IUPAC2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(C)nc1N1CCN(C(=O)OCCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C27H28N4O4/c1-3-34-26(32)24-17-23(18-28)19(2)29-25(24)30-11-13-31(14-12-30)27(33)35-15-10-20-8-9-21-6-4-5-7-22(21)16-20/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyNOSWUDFUFWZDQM-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.09
Rot. Bonds6

About 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate

2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 6733838) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID6733838
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(C)nc1N1CCN(C(=O)OCCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C27H28N4O4/c1-3-34-26(32)24-17-23(18-28)19(2)29-25(24)30-11-13-31(14-12-30)27(33)35-15-10-20-8-9-21-6-4-5-7-22(21)16-20/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyNOSWUDFUFWZDQM-UHFFFAOYSA-N
XLogP4.09
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 6733838) is 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate is CCOC(=O)c1cc(C#N)c(C)nc1N1CCN(C(=O)OCCc2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is NOSWUDFUFWZDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-3-34-26(32)24-17-23(18-28)19(2)29-25(24)30-11-13-31(14-12-30)27(33)35-15-10-20-8-9-21-6-4-5-7-22(21)16-20/h4-9,16-17H,3,10-15H2,1-2H3.
What are the key properties of 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate?
2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylethyl 4-(5-cyano-3-ethoxycarbonyl-6-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 6733838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).