N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide

About N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide

N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 42484125) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
PubChem CID	42484125
Molecular Formula	C29H31N3O2
Molecular Weight	453.59 g/mol
Exact Mass	453.24
IUPAC Name	N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
SMILES	Cc1cc(=O)c(C(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)c(CCc2ccccc2)n1Cc1ccncc1
InChI	InChI=1S/C29H31N3O2/c1-20-15-27(33)28(29(34)31-18-25-17-23-7-9-24(25)16-23)26(10-8-21-5-3-2-4-6-21)32(20)19-22-11-13-30-14-12-22/h2-7,9,11-15,23-25H,8,10,16-19H2,1H3,(H,31,34)/t23-,24+,25-/m1/s1
InChIKey	JQRRFXXWLHTGJC-DSNGMDLFSA-N
XLogP	4.33
TPSA	63.99 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide (CID 42484125) is N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide is Cc1cc(=O)c(C(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)c(CCc2ccccc2)n1Cc1ccncc1.

What is the InChIKey of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide?

The InChIKey is JQRRFXXWLHTGJC-DSNGMDLFSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-20-15-27(33)28(29(34)31-18-25-17-23-7-9-24(25)16-23)26(10-8-21-5-3-2-4-6-21)32(20)19-22-11-13-30-14-12-22/h2-7,9,11-15,23-25H,8,10,16-19H2,1H3,(H,31,34)/t23-,24+,25-/m1/s1.

What are the key properties of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide?

N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 42484125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).