N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

C32H24N6O2S2 — CID 126599626

IUPACN-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1ccncc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccncc5)cnc34)cccc2c1
InChIInChI=1S/C32H24N6O2S2/c39-31(37-17-21-7-11-33-12-8-21)25-15-23-3-1-5-27(29(23)35-19-25)41-42-28-6-2-4-24-16-26(20-36-30(24)28)32(40)38-18-22-9-13-34-14-10-22/h1-16,19-20H,17-18H2,(H,37,39)(H,38,40)
InChIKeyAAEFWTWIEWZGDE-UHFFFAOYSA-N
MW588.72 g/mol
LogP6.23
Rot. Bonds9

About N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 126599626) has the molecular formula C32H24N6O2S2 and a molecular weight of 588.72 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
PubChem CID126599626
Molecular FormulaC32H24N6O2S2
Molecular Weight588.72 g/mol
Exact Mass588.14
IUPAC NameN-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESO=C(NCc1ccncc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccncc5)cnc34)cccc2c1
InChIInChI=1S/C32H24N6O2S2/c39-31(37-17-21-7-11-33-12-8-21)25-15-23-3-1-5-27(29(23)35-19-25)41-42-28-6-2-4-24-16-26(20-36-30(24)28)32(40)38-18-22-9-13-34-14-10-22/h1-16,19-20H,17-18H2,(H,37,39)(H,38,40)
InChIKeyAAEFWTWIEWZGDE-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'}

Analyze N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide with MolForge

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Related Compounds

Capzimin
CID 126599606
N-cyclopropyl-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492818
2-(3,4-difluorophenyl)-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53492821
N-cyclopropyl-3-[3-[5-oxo-4-(quinolin-4-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492946
N-[3-(dimethylamino)propyl]-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492947
2-phenyl-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494400
N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzamide
CID 9889729
4-(isoquinolin-5-ylamino)-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494665
2-phenyl-4-(quinolin-6-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494666
N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
CID 126599615
N-(1,3-thiazol-2-ylmethyl)-8-[[3-(1,3-thiazol-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
CID 126599619
N-(thiophen-2-ylmethyl)-8-[[4-(thiophen-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
CID 126599622

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The IUPAC name of N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 126599626) is N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The canonical SMILES for N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is O=C(NCc1ccncc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccncc5)cnc34)cccc2c1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The InChIKey is AAEFWTWIEWZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O2S2/c39-31(37-17-21-7-11-33-12-8-21)25-15-23-3-1-5-27(29(23)35-19-25)41-42-28-6-2-4-24-16-26(20-36-30(24)28)32(40)38-18-22-9-13-34-14-10-22/h1-16,19-20H,17-18H2,(H,37,39)(H,38,40).
What are the key properties of N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
N-(pyridin-4-ylmethyl)-8-[[3-(pyridin-4-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-4-ylmethyl)-8-[[3-(pyridin-4-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 126599626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).