2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one

C36H51N3O4 — CID 4175151

IUPAC2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one
SMILESCCCCCCCCn1c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21
InChIInChI=1S/C36H51N3O4/c1-6-7-8-9-10-11-16-39-31-14-12-27(33(40)35(2,3)37-17-21-42-22-18-37)25-29(31)30-26-28(13-15-32(30)39)34(41)36(4,5)38-19-23-43-24-20-38/h12-15,25-26H,6-11,16-24H2,1-5H3
InChIKeyDCBJXJOKADGNAA-UHFFFAOYSA-N
MW589.82 g/mol
LogP6.74
Rot. Bonds13

About 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one

2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one (PubChem CID 4175151) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one
PubChem CID4175151
Molecular FormulaC36H51N3O4
Molecular Weight589.82 g/mol
Exact Mass589.39
IUPAC Name2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one
SMILESCCCCCCCCn1c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21
InChIInChI=1S/C36H51N3O4/c1-6-7-8-9-10-11-16-39-31-14-12-27(33(40)35(2,3)37-17-21-42-22-18-37)25-29(31)30-26-28(13-15-32(30)39)34(41)36(4,5)38-19-23-43-24-20-38/h12-15,25-26H,6-11,16-24H2,1-5H3
InChIKeyDCBJXJOKADGNAA-UHFFFAOYSA-N
XLogP6.74
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one (CID 4175151) is 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one is CCCCCCCCn1c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21.
What is the InChIKey of 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one?
The InChIKey is DCBJXJOKADGNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O4/c1-6-7-8-9-10-11-16-39-31-14-12-27(33(40)35(2,3)37-17-21-42-22-18-37)25-29(31)30-26-28(13-15-32(30)39)34(41)36(4,5)38-19-23-43-24-20-38/h12-15,25-26H,6-11,16-24H2,1-5H3.
What are the key properties of 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one?
2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one has a molecular weight of 589.82 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 4175151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).