N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide

C30H34N4O2S2 — CID 56642778

IUPACN-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide
SMILESO=C(NCCCCCSSCCCCCNC(=O)c1ccc2ccccc2n1)c1ccc2ccccc2n1
InChIInChI=1S/C30H34N4O2S2/c35-29(27-17-15-23-11-3-5-13-25(23)33-27)31-19-7-1-9-21-37-38-22-10-2-8-20-32-30(36)28-18-16-24-12-4-6-14-26(24)34-28/h3-6,11-18H,1-2,7-10,19-22H2,(H,31,35)(H,32,36)
InChIKeyPIMJKHFMZCVCSB-UHFFFAOYSA-N
MW546.76 g/mol
LogP6.66
Rot. Bonds15

About N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide

N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide (PubChem CID 56642778) has the molecular formula C30H34N4O2S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide
PubChem CID56642778
Molecular FormulaC30H34N4O2S2
Molecular Weight546.76 g/mol
Exact Mass546.21
IUPAC NameN-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide
SMILESO=C(NCCCCCSSCCCCCNC(=O)c1ccc2ccccc2n1)c1ccc2ccccc2n1
InChIInChI=1S/C30H34N4O2S2/c35-29(27-17-15-23-11-3-5-13-25(23)33-27)31-19-7-1-9-21-37-38-22-10-2-8-20-32-30(36)28-18-16-24-12-4-6-14-26(24)34-28/h3-6,11-18H,1-2,7-10,19-22H2,(H,31,35)(H,32,36)
InChIKeyPIMJKHFMZCVCSB-UHFFFAOYSA-N
XLogP6.66
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(quinoline-2-carbonylamino)hexyl]quinoline-2-carboxamide
CID 139197064
N-[3-(quinoline-2-carbonylamino)propyl]quinoline-2-carboxamide
CID 11603405
N-(3-pyrrolidin-1-ylpropyl)quinoline-2-carboxamide
CID 51110395
N-[2-(2-hydroxyethoxy)ethyl]quinoline-2-carboxamide
CID 60670699
N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-2-carboxamide
CID 51073449
N-[2-[(4-chlorobenzoyl)amino]ethyl]quinoline-2-carboxamide
CID 41448498
N-(2-oxoethyl)quinoline-2-carboxamide
CID 134322736
N-[2-(2-chloroethoxy)ethyl]quinoline-2-carboxamide
CID 114297702
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide
CID 37094959
N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)quinoline-2-carboxamide
CID 90556263
2-hydroxy-2-methyl-3-(quinoline-2-carbonylamino)propanoic acid
CID 66173370
N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
CID 2093012

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide?
The IUPAC name of N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide (CID 56642778) is N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide?
The canonical SMILES for N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide is O=C(NCCCCCSSCCCCCNC(=O)c1ccc2ccccc2n1)c1ccc2ccccc2n1.
What is the InChIKey of N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide?
The InChIKey is PIMJKHFMZCVCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S2/c35-29(27-17-15-23-11-3-5-13-25(23)33-27)31-19-7-1-9-21-37-38-22-10-2-8-20-32-30(36)28-18-16-24-12-4-6-14-26(24)34-28/h3-6,11-18H,1-2,7-10,19-22H2,(H,31,35)(H,32,36).
What are the key properties of N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide?
N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide has a molecular weight of 546.76 g/mol, XLogP of 6.66, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide is sourced from PubChem (CID 56642778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).