[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C23H23N3O4 — CID 16509829

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 16509829) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
• PubChem CID: 16509829
• Molecular Formula: C23H23N3O4
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.17
• IUPAC Name: [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
• SMILES: CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C23H23N3O4/c1-14(21(27)24-19-13-7-9-15-8-3-4-10-16(15)19)30-23(29)20-17-11-5-6-12-18(17)22(28)26(2)25-20/h3-6,8,10-12,14,19H,7,9,13H2,1-2H3,(H,24,27)
• InChIKey: CZOCVYZWZOFQRX-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?

The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 16509829) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?

The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC1CCCc2ccccc21.

What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?

The InChIKey is CZOCVYZWZOFQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-14(21(27)24-19-13-7-9-15-8-3-4-10-16(15)19)30-23(29)20-17-11-5-6-12-18(17)22(28)26(2)25-20/h3-6,8,10-12,14,19H,7,9,13H2,1-2H3,(H,24,27).

What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16509829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).