[4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone

C29H31N3O3 — CID 89041714

IUPAC[4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone
SMILESCCn1c2ccc(C(=O)c3ccc(N4CC(C)OC(C)C4)cc3)cc2c2cc(C(C)=NO)ccc21
InChIInChI=1S/C29H31N3O3/c1-5-32-27-12-8-22(20(4)30-34)14-25(27)26-15-23(9-13-28(26)32)29(33)21-6-10-24(11-7-21)31-16-18(2)35-19(3)17-31/h6-15,18-19,34H,5,16-17H2,1-4H3
InChIKeyAYFKRUOTGQZBJA-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.86
Rot. Bonds5

About [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone

[4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone (PubChem CID 89041714) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone
PubChem CID89041714
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name[4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone
SMILESCCn1c2ccc(C(=O)c3ccc(N4CC(C)OC(C)C4)cc3)cc2c2cc(C(C)=NO)ccc21
InChIInChI=1S/C29H31N3O3/c1-5-32-27-12-8-22(20(4)30-34)14-25(27)26-15-23(9-13-28(26)32)29(33)21-6-10-24(11-7-21)31-16-18(2)35-19(3)17-31/h6-15,18-19,34H,5,16-17H2,1-4H3
InChIKeyAYFKRUOTGQZBJA-UHFFFAOYSA-N
XLogP5.86
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone?
The IUPAC name of [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone (CID 89041714) is [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone.
What is the SMILES notation for [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone?
The canonical SMILES for [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone is CCn1c2ccc(C(=O)c3ccc(N4CC(C)OC(C)C4)cc3)cc2c2cc(C(C)=NO)ccc21.
What is the InChIKey of [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone?
The InChIKey is AYFKRUOTGQZBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-5-32-27-12-8-22(20(4)30-34)14-25(27)26-15-23(9-13-28(26)32)29(33)21-6-10-24(11-7-21)31-16-18(2)35-19(3)17-31/h6-15,18-19,34H,5,16-17H2,1-4H3.
What are the key properties of [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone?
[4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone has a molecular weight of 469.59 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylmorpholin-4-yl)phenyl]-[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]methanone is sourced from PubChem (CID 89041714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).