6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one

C29H33N3O5S — CID 139565039

IUPAC6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one
SMILESC=NCc1ccc2c3c([nH]c2c1)C(C)(C)c1cc(OC2CCOCC2)c(S(=O)N2CCOCC2)cc1C3=O
InChIInChI=1S/C29H33N3O5S/c1-29(2)22-16-24(37-19-6-10-35-11-7-19)25(38(34)32-8-12-36-13-9-32)15-21(22)27(33)26-20-5-4-18(17-30-3)14-23(20)31-28(26)29/h4-5,14-16,19,31H,3,6-13,17H2,1-2H3
InChIKeyLDPBSIZRAPQRCH-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.15
Rot. Bonds6

About 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one

6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one (PubChem CID 139565039) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one
PubChem CID139565039
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one
SMILESC=NCc1ccc2c3c([nH]c2c1)C(C)(C)c1cc(OC2CCOCC2)c(S(=O)N2CCOCC2)cc1C3=O
InChIInChI=1S/C29H33N3O5S/c1-29(2)22-16-24(37-19-6-10-35-11-7-19)25(38(34)32-8-12-36-13-9-32)15-21(22)27(33)26-20-5-4-18(17-30-3)14-23(20)31-28(26)29/h4-5,14-16,19,31H,3,6-13,17H2,1-2H3
InChIKeyLDPBSIZRAPQRCH-UHFFFAOYSA-N
XLogP4.15
TPSA93.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.15
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-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one (CID 139565039) is 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one is C=NCc1ccc2c3c([nH]c2c1)C(C)(C)c1cc(OC2CCOCC2)c(S(=O)N2CCOCC2)cc1C3=O.
What is the InChIKey of 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one?
The InChIKey is LDPBSIZRAPQRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-29(2)22-16-24(37-19-6-10-35-11-7-19)25(38(34)32-8-12-36-13-9-32)15-21(22)27(33)26-20-5-4-18(17-30-3)14-23(20)31-28(26)29/h4-5,14-16,19,31H,3,6-13,17H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one?
6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one has a molecular weight of 535.67 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[(methylideneamino)methyl]-9-morpholin-4-ylsulfinyl-8-(oxan-4-yloxy)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 139565039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).