[(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate

C40H41N3O6 — CID 102380311

About [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate

[(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate (PubChem CID 102380311) has the molecular formula C40H41N3O6 and a molecular weight of 659.78 g/mol. Its IUPAC name is [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate
• PubChem CID: 102380311
• Molecular Formula: C40H41N3O6
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.30
• IUPAC Name: [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CC(c3ccc(C(C)C)cc3)N(OC(C)=O)C(C)=O)=N\OC(C)=O)ccc21
• InChI: InChI=1S/C40H41N3O6/c1-8-42-37-19-17-31(21-34(37)35-22-32(18-20-38(35)42)40(47)33-12-10-9-11-25(33)4)36(41-48-27(6)45)23-39(43(26(5)44)49-28(7)46)30-15-13-29(14-16-30)24(2)3/h9-22,24,39H,8,23H2,1-7H3/b41-36-
• InChIKey: DPQKXVFOVPKMTN-GYILVKINSA-N
• XLogP: 8.20
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate?

The IUPAC name of [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate (CID 102380311) is [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate.

What is the SMILES notation for [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate?

The canonical SMILES for [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CC(c3ccc(C(C)C)cc3)N(OC(C)=O)C(C)=O)=N\OC(C)=O)ccc21.

What is the InChIKey of [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate?

The InChIKey is DPQKXVFOVPKMTN-GYILVKINSA-N. The full InChI is InChI=1S/C40H41N3O6/c1-8-42-37-19-17-31(21-34(37)35-22-32(18-20-38(35)42)40(47)33-12-10-9-11-25(33)4)36(41-48-27(6)45)23-39(43(26(5)44)49-28(7)46)30-15-13-29(14-16-30)24(2)3/h9-22,24,39H,8,23H2,1-7H3/b41-36-.

What are the key properties of [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate?

[(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate has a molecular weight of 659.78 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(4-propan-2-ylphenyl)propylidene]amino] acetate is sourced from PubChem (CID 102380311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).