N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

C32H24N6O2S2 — CID 126599616

IUPACN-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccccn5)cnc34)cccc2c1
InChIInChI=1S/C32H24N6O2S2/c39-31(37-19-25-9-1-3-13-33-25)23-15-21-7-5-11-27(29(21)35-17-23)41-42-28-12-6-8-22-16-24(18-36-30(22)28)32(40)38-20-26-10-2-4-14-34-26/h1-18H,19-20H2,(H,37,39)(H,38,40)
InChIKeyZGBWITBAJFSYHV-UHFFFAOYSA-N
MW588.72 g/mol
LogP6.23
Rot. Bonds9

About N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 126599616) has the molecular formula C32H24N6O2S2 and a molecular weight of 588.72 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
PubChem CID126599616
Molecular FormulaC32H24N6O2S2
Molecular Weight588.72 g/mol
Exact Mass588.14
IUPAC NameN-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccccn5)cnc34)cccc2c1
InChIInChI=1S/C32H24N6O2S2/c39-31(37-19-25-9-1-3-13-33-25)23-15-21-7-5-11-27(29(21)35-17-23)41-42-28-12-6-8-22-16-24(18-36-30(22)28)32(40)38-20-26-10-2-4-14-34-26/h1-18H,19-20H2,(H,37,39)(H,38,40)
InChIKeyZGBWITBAJFSYHV-UHFFFAOYSA-N
XLogP6.23
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 126599616) is N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is O=C(NCc1ccccn1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccccn5)cnc34)cccc2c1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The InChIKey is ZGBWITBAJFSYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O2S2/c39-31(37-19-25-9-1-3-13-33-25)23-15-21-7-5-11-27(29(21)35-17-23)41-42-28-12-6-8-22-16-24(18-36-30(22)28)32(40)38-20-26-10-2-4-14-34-26/h1-18H,19-20H2,(H,37,39)(H,38,40).
What are the key properties of N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide has a molecular weight of 588.72 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-8-[[3-(pyridin-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 126599616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).