N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide

C24H33N5O3 — CID 110212170

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide (PubChem CID 110212170) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide
• PubChem CID: 110212170
• Molecular Formula: C24H33N5O3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.26
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide
• SMILES: CC(NC(=O)C(C)N1CCC2(CCC1=O)NC(=O)c1cccnc1N2)C1CC2CCC1C2
• InChI: InChI=1S/C24H33N5O3/c1-14(19-13-16-5-6-17(19)12-16)26-22(31)15(2)29-11-9-24(8-7-20(29)30)27-21-18(23(32)28-24)4-3-10-25-21/h3-4,10,14-17,19H,5-9,11-13H2,1-2H3,(H,25,27)(H,26,31)(H,28,32)
• InChIKey: XBJZWMFOJYZFMH-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide?

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide (CID 110212170) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide.

What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide?

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide is CC(NC(=O)C(C)N1CCC2(CCC1=O)NC(=O)c1cccnc1N2)C1CC2CCC1C2.

What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide?

The InChIKey is XBJZWMFOJYZFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-14(19-13-16-5-6-17(19)12-16)26-22(31)15(2)29-11-9-24(8-7-20(29)30)27-21-18(23(32)28-24)4-3-10-25-21/h3-4,10,14-17,19H,5-9,11-13H2,1-2H3,(H,25,27)(H,26,31)(H,28,32).

What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide?

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide has a molecular weight of 439.56 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide is sourced from PubChem (CID 110212170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).