9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide

C33H31N5O4 — CID 78427747

About 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide

9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide (PubChem CID 78427747) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide.

Molecular Properties

• Compound Name: 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
• PubChem CID: 78427747
• Molecular Formula: C33H31N5O4
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.24
• IUPAC Name: 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
• SMILES: Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc3n(Cc3ccccc3C#N)c2c1
• InChI: InChI=1S/C33H31N5O4/c1-18-15-37(16-19(2)41-18)33(40)22-9-10-28-26(11-22)31-27(32(35)39)12-25(30-20(3)36-42-21(30)4)13-29(31)38(28)17-24-8-6-5-7-23(24)14-34/h5-13,18-19H,15-17H2,1-4H3,(H2,35,39)/t18-,19+
• InChIKey: UYKGLNGYRYRHCW-KDURUIRLSA-N
• XLogP: 5.33
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide?

The IUPAC name of 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide (CID 78427747) is 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide.

What is the SMILES notation for 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide?

The canonical SMILES for 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide is Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc3n(Cc3ccccc3C#N)c2c1.

What is the InChIKey of 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide?

The InChIKey is UYKGLNGYRYRHCW-KDURUIRLSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-18-15-37(16-19(2)41-18)33(40)22-9-10-28-26(11-22)31-27(32(35)39)12-25(30-20(3)36-42-21(30)4)13-29(31)38(28)17-24-8-6-5-7-23(24)14-34/h5-13,18-19H,15-17H2,1-4H3,(H2,35,39)/t18-,19+.

What are the key properties of 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide?

9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide is sourced from PubChem (CID 78427747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).