5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate

C53H44N2O4 — CID 158806680

IUPAC5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cccc2cc(-c3ccccc3)ccc12.O=C(O)c1cc(C2CC2)cnc1Cc1cccc2cc(-c3ccccc3)ccc12
InChIInChI=1S/C27H23NO2.C26H21NO2/c1-30-27(29)25-15-23(19-10-11-19)17-28-26(25)16-22-9-5-8-21-14-20(12-13-24(21)22)18-6-3-2-4-7-18;28-26(29)24-14-22(18-9-10-18)16-27-25(24)15-21-8-4-7-20-13-19(11-12-23(20)21)17-5-2-1-3-6-17/h2-9,12-15,17,19H,10-11,16H2,1H3;1-8,11-14,16,18H,9-10,15H2,(H,28,29)
InChIKeyIUDVGQNTPQGULG-UHFFFAOYSA-N
MW772.95 g/mol
LogP12.22
Rot. Bonds10

About 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate

5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 158806680) has the molecular formula C53H44N2O4 and a molecular weight of 772.95 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate
PubChem CID158806680
Molecular FormulaC53H44N2O4
Molecular Weight772.95 g/mol
Exact Mass772.33
IUPAC Name5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cccc2cc(-c3ccccc3)ccc12.O=C(O)c1cc(C2CC2)cnc1Cc1cccc2cc(-c3ccccc3)ccc12
InChIInChI=1S/C27H23NO2.C26H21NO2/c1-30-27(29)25-15-23(19-10-11-19)17-28-26(25)16-22-9-5-8-21-14-20(12-13-24(21)22)18-6-3-2-4-7-18;28-26(29)24-14-22(18-9-10-18)16-27-25(24)15-21-8-4-7-20-13-19(11-12-23(20)21)17-5-2-1-3-6-17/h2-9,12-15,17,19H,10-11,16H2,1H3;1-8,11-14,16,18H,9-10,15H2,(H,28,29)
InChIKeyIUDVGQNTPQGULG-UHFFFAOYSA-N
XLogP12.22
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate (CID 158806680) is 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1cccc2cc(-c3ccccc3)ccc12.O=C(O)c1cc(C2CC2)cnc1Cc1cccc2cc(-c3ccccc3)ccc12.
What is the InChIKey of 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is IUDVGQNTPQGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2.C26H21NO2/c1-30-27(29)25-15-23(19-10-11-19)17-28-26(25)16-22-9-5-8-21-14-20(12-13-24(21)22)18-6-3-2-4-7-18;28-26(29)24-14-22(18-9-10-18)16-27-25(24)15-21-8-4-7-20-13-19(11-12-23(20)21)17-5-2-1-3-6-17/h2-9,12-15,17,19H,10-11,16H2,1H3;1-8,11-14,16,18H,9-10,15H2,(H,28,29).
What are the key properties of 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate?
5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 772.95 g/mol, XLogP of 12.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(6-phenylnaphthalen-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158806680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).