N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide

C24H30N4O5 — CID 3743516

About N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide

N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide (PubChem CID 3743516) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide
• PubChem CID: 3743516
• Molecular Formula: C24H30N4O5
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.22
• IUPAC Name: N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide
• SMILES: O=C(NC1CC2C(=O)NC3CCN(C(=O)C4CCCC4)C3C(=O)N2C1)C(O)c1ccccc1
• InChI: InChI=1S/C24H30N4O5/c29-20(14-6-2-1-3-7-14)22(31)25-16-12-18-21(30)26-17-10-11-27(19(17)24(33)28(18)13-16)23(32)15-8-4-5-9-15/h1-3,6-7,15-20,29H,4-5,8-13H2,(H,25,31)(H,26,30)
• InChIKey: KHDNTHROYWTIIR-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide?

The IUPAC name of N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide (CID 3743516) is N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide.

What is the SMILES notation for N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide?

The canonical SMILES for N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide is O=C(NC1CC2C(=O)NC3CCN(C(=O)C4CCCC4)C3C(=O)N2C1)C(O)c1ccccc1.

What is the InChIKey of N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide?

The InChIKey is KHDNTHROYWTIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c29-20(14-6-2-1-3-7-14)22(31)25-16-12-18-21(30)26-17-10-11-27(19(17)24(33)28(18)13-16)23(32)15-8-4-5-9-15/h1-3,6-7,15-20,29H,4-5,8-13H2,(H,25,31)(H,26,30).

What are the key properties of N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide?

N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide has a molecular weight of 454.53 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 3743516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).