6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde

C33H39N5O6S — CID 164765917

IUPAC6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(CN2CCOCCOCCN(C(c3ccc(N=C=S)cc3)c3cccc(C=O)n3)CCOCCOCC2)n1
InChIInChI=1S/C33H39N5O6S/c39-24-30-4-1-3-29(35-30)23-37-11-15-41-19-21-43-17-13-38(14-18-44-22-20-42-16-12-37)33(32-6-2-5-31(25-40)36-32)27-7-9-28(10-8-27)34-26-45/h1-10,24-25,33H,11-23H2
InChIKeyKOTJTFJFSUSUSW-UHFFFAOYSA-N
MW633.77 g/mol
LogP3.81
Rot. Bonds8

About 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde

6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde (PubChem CID 164765917) has the molecular formula C33H39N5O6S and a molecular weight of 633.77 g/mol. Its IUPAC name is 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde
PubChem CID164765917
Molecular FormulaC33H39N5O6S
Molecular Weight633.77 g/mol
Exact Mass633.26
IUPAC Name6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(CN2CCOCCOCCN(C(c3ccc(N=C=S)cc3)c3cccc(C=O)n3)CCOCCOCC2)n1
InChIInChI=1S/C33H39N5O6S/c39-24-30-4-1-3-29(35-30)23-37-11-15-41-19-21-43-17-13-38(14-18-44-22-20-42-16-12-37)33(32-6-2-5-31(25-40)36-32)27-7-9-28(10-8-27)34-26-45/h1-10,24-25,33H,11-23H2
InChIKeyKOTJTFJFSUSUSW-UHFFFAOYSA-N
XLogP3.81
TPSA115.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde?
The IUPAC name of 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde (CID 164765917) is 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde is O=Cc1cccc(CN2CCOCCOCCN(C(c3ccc(N=C=S)cc3)c3cccc(C=O)n3)CCOCCOCC2)n1.
What is the InChIKey of 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde?
The InChIKey is KOTJTFJFSUSUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O6S/c39-24-30-4-1-3-29(35-30)23-37-11-15-41-19-21-43-17-13-38(14-18-44-22-20-42-16-12-37)33(32-6-2-5-31(25-40)36-32)27-7-9-28(10-8-27)34-26-45/h1-10,24-25,33H,11-23H2.
What are the key properties of 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde?
6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde has a molecular weight of 633.77 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[16-[(6-formyl-2-pyridinyl)-(4-isothiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 164765917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).