N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide

C28H29N3O3 — CID 71177555

IUPACN-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1cccc(-c2ccc(C(=O)NCc3cccc(O[C@H]4C[C@H]5CC6CN5[C@@H]6C4)c3)nc2)c1
InChIInChI=1S/C28H29N3O3/c1-33-23-6-3-5-19(12-23)20-8-9-26(29-16-20)28(32)30-15-18-4-2-7-24(10-18)34-25-13-22-11-21-17-31(22)27(21)14-25/h2-10,12,16,21-22,25,27H,11,13-15,17H2,1H3,(H,30,32)/t21?,22-,25+,27-/m1/s1
InChIKeyBSKUYLFSVWEUTG-JVASPQHTSA-N
MW455.56 g/mol
LogP4.30
Rot. Bonds7

About N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide

N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide (PubChem CID 71177555) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide
PubChem CID71177555
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1cccc(-c2ccc(C(=O)NCc3cccc(O[C@H]4C[C@H]5CC6CN5[C@@H]6C4)c3)nc2)c1
InChIInChI=1S/C28H29N3O3/c1-33-23-6-3-5-19(12-23)20-8-9-26(29-16-20)28(32)30-15-18-4-2-7-24(10-18)34-25-13-22-11-21-17-31(22)27(21)14-25/h2-10,12,16,21-22,25,27H,11,13-15,17H2,1H3,(H,30,32)/t21?,22-,25+,27-/m1/s1
InChIKeyBSKUYLFSVWEUTG-JVASPQHTSA-N
XLogP4.30
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide (CID 71177555) is N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide is COc1cccc(-c2ccc(C(=O)NCc3cccc(O[C@H]4C[C@H]5CC6CN5[C@@H]6C4)c3)nc2)c1.
What is the InChIKey of N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide?
The InChIKey is BSKUYLFSVWEUTG-JVASPQHTSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-33-23-6-3-5-19(12-23)20-8-9-26(29-16-20)28(32)30-15-18-4-2-7-24(10-18)34-25-13-22-11-21-17-31(22)27(21)14-25/h2-10,12,16,21-22,25,27H,11,13-15,17H2,1H3,(H,30,32)/t21?,22-,25+,27-/m1/s1.
What are the key properties of N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide?
N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(2R,4S,6R)-1-azatricyclo[4.3.0.02,8]nonan-4-yl]oxy]phenyl]methyl]-5-(3-methoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 71177555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).