benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C25H21N3O2 — CID 66612744

IUPACbenzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESN#Cc1nc(C2=CCCN(C(=O)OCc3ccccc3)C2)ccc1-c1ccccc1
InChIInChI=1S/C25H21N3O2/c26-16-24-22(20-10-5-2-6-11-20)13-14-23(27-24)21-12-7-15-28(17-21)25(29)30-18-19-8-3-1-4-9-19/h1-6,8-14H,7,15,17-18H2
InChIKeyAGSQTPAEERLGET-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.05
Rot. Bonds4

About benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 66612744) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID66612744
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Namebenzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESN#Cc1nc(C2=CCCN(C(=O)OCc3ccccc3)C2)ccc1-c1ccccc1
InChIInChI=1S/C25H21N3O2/c26-16-24-22(20-10-5-2-6-11-20)13-14-23(27-24)21-12-7-15-28(17-21)25(29)30-18-19-8-3-1-4-9-19/h1-6,8-14H,7,15,17-18H2
InChIKeyAGSQTPAEERLGET-UHFFFAOYSA-N
XLogP5.05
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
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5-(6-phenylmethoxypyridazin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175468368
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benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 11507904
benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
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benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 66612744) is benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is N#Cc1nc(C2=CCCN(C(=O)OCc3ccccc3)C2)ccc1-c1ccccc1.
What is the InChIKey of benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is AGSQTPAEERLGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c26-16-24-22(20-10-5-2-6-11-20)13-14-23(27-24)21-12-7-15-28(17-21)25(29)30-18-19-8-3-1-4-9-19/h1-6,8-14H,7,15,17-18H2.
What are the key properties of benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(6-cyano-5-phenyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 66612744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).