N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride

C22H30Cl2N4O2 — CID 120743367

About N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride

N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride (PubChem CID 120743367) has the molecular formula C22H30Cl2N4O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride
• PubChem CID: 120743367
• Molecular Formula: C22H30Cl2N4O2
• Molecular Weight: 453.41 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride
• SMILES: CC(C)C(NC(=O)c1ccccn1)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.Cl
• InChI: InChI=1S/C22H28N4O2.2ClH/c1-15(2)20(25-21(27)19-10-6-7-11-24-19)22(28)26-13-17(12-23)18(14-26)16-8-4-3-5-9-16;;/h3-11,15,17-18,20H,12-14,23H2,1-2H3,(H,25,27);2*1H/t17-,18+,20?;;/m1../s1
• InChIKey: PQBBWXWMBXUEDK-XASDXVOWSA-N
• XLogP: 2.88
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.41
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride?

The IUPAC name of N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride (CID 120743367) is N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride.

What is the SMILES notation for N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride?

The canonical SMILES for N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride is CC(C)C(NC(=O)c1ccccn1)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.Cl.

What is the InChIKey of N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride?

The InChIKey is PQBBWXWMBXUEDK-XASDXVOWSA-N. The full InChI is InChI=1S/C22H28N4O2.2ClH/c1-15(2)20(25-21(27)19-10-6-7-11-24-19)22(28)26-13-17(12-23)18(14-26)16-8-4-3-5-9-16;;/h3-11,15,17-18,20H,12-14,23H2,1-2H3,(H,25,27);2*1H/t17-,18+,20?;;/m1../s1.

What are the key properties of N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride?

N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride has a molecular weight of 453.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120743367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).