6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one

C28H29N5O2 — CID 135211035

IUPAC6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
SMILESC/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1C3=O
InChIInChI=1S/C28H29N5O2/c1-28(2)22-13-24(33-7-9-35-10-8-33)20(18-15-30-32(4)16-18)12-21(22)26(34)25-19-6-5-17(14-29-3)11-23(19)31-27(25)28/h5-6,11-16,31H,7-10H2,1-4H3/b29-14+
InChIKeyAMRYRNVJXMCRHS-IPPBACCNSA-N
MW467.57 g/mol
LogP4.32
Rot. Bonds3

About 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one

6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one (PubChem CID 135211035) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
PubChem CID135211035
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
SMILESC/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1C3=O
InChIInChI=1S/C28H29N5O2/c1-28(2)22-13-24(33-7-9-35-10-8-33)20(18-15-30-32(4)16-18)12-21(22)26(34)25-19-6-5-17(14-29-3)11-23(19)31-27(25)28/h5-6,11-16,31H,7-10H2,1-4H3/b29-14+
InChIKeyAMRYRNVJXMCRHS-IPPBACCNSA-N
XLogP4.32
TPSA75.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one (CID 135211035) is 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one is C/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1C3=O.
What is the InChIKey of 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one?
The InChIKey is AMRYRNVJXMCRHS-IPPBACCNSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-28(2)22-13-24(33-7-9-35-10-8-33)20(18-15-30-32(4)16-18)12-21(22)26(34)25-19-6-5-17(14-29-3)11-23(19)31-27(25)28/h5-6,11-16,31H,7-10H2,1-4H3/b29-14+.
What are the key properties of 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one?
6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one has a molecular weight of 467.57 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 135211035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).