9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol

C36H34N4O2 — CID 46702395

IUPAC9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol
SMILESCCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC)ccc21
InChIInChI=1S/C36H34N4O2/c1-3-39-29-14-7-5-12-27(29)33-31(39)18-16-24(35(33)41)21-38(23-26-11-9-10-20-37-26)22-25-17-19-32-34(36(25)42)28-13-6-8-15-30(28)40(32)4-2/h5-20,41-42H,3-4,21-23H2,1-2H3
InChIKeyOWKOZDNPHIDXJR-UHFFFAOYSA-N
MW554.69 g/mol
LogP7.95
Rot. Bonds8

About 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol

9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol (PubChem CID 46702395) has the molecular formula C36H34N4O2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol.

Molecular Properties

Compound Name9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol
PubChem CID46702395
Molecular FormulaC36H34N4O2
Molecular Weight554.69 g/mol
Exact Mass554.27
IUPAC Name9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol
SMILESCCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC)ccc21
InChIInChI=1S/C36H34N4O2/c1-3-39-29-14-7-5-12-27(29)33-31(39)18-16-24(35(33)41)21-38(23-26-11-9-10-20-37-26)22-25-17-19-32-34(36(25)42)28-13-6-8-15-30(28)40(32)4-2/h5-20,41-42H,3-4,21-23H2,1-2H3
InChIKeyOWKOZDNPHIDXJR-UHFFFAOYSA-N
XLogP7.95
TPSA66.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol?
The IUPAC name of 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol (CID 46702395) is 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol.
What is the SMILES notation for 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol?
The canonical SMILES for 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol is CCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC)ccc21.
What is the InChIKey of 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol?
The InChIKey is OWKOZDNPHIDXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O2/c1-3-39-29-14-7-5-12-27(29)33-31(39)18-16-24(35(33)41)21-38(23-26-11-9-10-20-37-26)22-25-17-19-32-34(36(25)42)28-13-6-8-15-30(28)40(32)4-2/h5-20,41-42H,3-4,21-23H2,1-2H3.
What are the key properties of 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol?
9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol has a molecular weight of 554.69 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol is sourced from PubChem (CID 46702395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).