5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide

C26H31N5O2 — CID 170056980

About 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide

5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 170056980) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 170056980
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
• SMILES: CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H]4CC[C@H]43)c(C)c2[nH]c1=O
• InChI: InChI=1S/C26H31N5O2/c1-4-17-13-18-5-6-19(16(2)24(18)29-25(17)32)15-30-11-12-31(23-10-9-22(23)30)20-7-8-21(28-14-20)26(33)27-3/h5-8,13-14,22-23H,4,9-12,15H2,1-3H3,(H,27,33)(H,29,32)/t22-,23+/m1/s1
• InChIKey: CJAAYOBZPPJZAK-PKTZIBPZSA-N
• XLogP: 3.01
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide (CID 170056980) is 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide is CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H]4CC[C@H]43)c(C)c2[nH]c1=O.

What is the InChIKey of 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is CJAAYOBZPPJZAK-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-4-17-13-18-5-6-19(16(2)24(18)29-25(17)32)15-30-11-12-31(23-10-9-22(23)30)20-7-8-21(28-14-20)26(33)27-3/h5-8,13-14,22-23H,4,9-12,15H2,1-3H3,(H,27,33)(H,29,32)/t22-,23+/m1/s1.

What are the key properties of 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide?

5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170056980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).