3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol

C42H42N4O2 — CID 46702397

IUPAC3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol
SMILESCC(C)=CCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC=C(C)C)ccc21
InChIInChI=1S/C42H42N4O2/c1-28(2)20-23-45-35-14-7-5-12-33(35)39-37(45)18-16-30(41(39)47)25-44(27-32-11-9-10-22-43-32)26-31-17-19-38-40(42(31)48)34-13-6-8-15-36(34)46(38)24-21-29(3)4/h5-22,47-48H,23-27H2,1-4H3
InChIKeyOLLKICISKJZNHT-UHFFFAOYSA-N
MW634.82 g/mol
LogP9.84
Rot. Bonds10

About 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol

3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol (PubChem CID 46702397) has the molecular formula C42H42N4O2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol.

Molecular Properties

Compound Name3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol
PubChem CID46702397
Molecular FormulaC42H42N4O2
Molecular Weight634.82 g/mol
Exact Mass634.33
IUPAC Name3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol
SMILESCC(C)=CCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC=C(C)C)ccc21
InChIInChI=1S/C42H42N4O2/c1-28(2)20-23-45-35-14-7-5-12-33(35)39-37(45)18-16-30(41(39)47)25-44(27-32-11-9-10-22-43-32)26-31-17-19-38-40(42(31)48)34-13-6-8-15-36(34)46(38)24-21-29(3)4/h5-22,47-48H,23-27H2,1-4H3
InChIKeyOLLKICISKJZNHT-UHFFFAOYSA-N
XLogP9.84
TPSA66.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol?
The IUPAC name of 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol (CID 46702397) is 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol.
What is the SMILES notation for 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol?
The canonical SMILES for 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol is CC(C)=CCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC=C(C)C)ccc21.
What is the InChIKey of 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol?
The InChIKey is OLLKICISKJZNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O2/c1-28(2)20-23-45-35-14-7-5-12-33(35)39-37(45)18-16-30(41(39)47)25-44(27-32-11-9-10-22-43-32)26-31-17-19-38-40(42(31)48)34-13-6-8-15-36(34)46(38)24-21-29(3)4/h5-22,47-48H,23-27H2,1-4H3.
What are the key properties of 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol?
3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol has a molecular weight of 634.82 g/mol, XLogP of 9.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol is sourced from PubChem (CID 46702397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).