2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

C25H34ClN5O6 — CID 23405809

About 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 23405809) has the molecular formula C25H34ClN5O6 and a molecular weight of 536.03 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
• PubChem CID: 23405809
• Molecular Formula: C25H34ClN5O6
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
• SMILES: O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)n(CC(O)CN3CCOCC3)c2=O)ccc1Cl
• InChI: InChI=1S/C25H34ClN5O6/c26-21-6-5-18(13-20(21)23(34)27-17-25(36)7-3-1-2-4-8-25)31-24(35)30(22(33)14-28-31)16-19(32)15-29-9-11-37-12-10-29/h5-6,13-14,19,32,36H,1-4,7-12,15-17H2,(H,27,34)
• InChIKey: ZSVUOWRKEDTXIY-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 138.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 23405809) is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)n(CC(O)CN3CCOCC3)c2=O)ccc1Cl.

What is the InChIKey of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?

The InChIKey is ZSVUOWRKEDTXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O6/c26-21-6-5-18(13-20(21)23(34)27-17-25(36)7-3-1-2-4-8-25)31-24(35)30(22(33)14-28-31)16-19(32)15-29-9-11-37-12-10-29/h5-6,13-14,19,32,36H,1-4,7-12,15-17H2,(H,27,34).

What are the key properties of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 536.03 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 23405809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).