N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide

C30H30N4O4S2 — CID 90145831

IUPACN-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc(SSc2ccc(C(=O)NCC3CCCO3)c3cccnc23)c2ncccc12
InChIInChI=1S/C30H30N4O4S2/c35-29(33-17-19-5-3-15-37-19)23-9-11-25(27-21(23)7-1-13-31-27)39-40-26-12-10-24(22-8-2-14-32-28(22)26)30(36)34-18-20-6-4-16-38-20/h1-2,7-14,19-20H,3-6,15-18H2,(H,33,35)(H,34,36)
InChIKeyAZNRGDNFBUESHC-UHFFFAOYSA-N
MW574.73 g/mol
LogP5.40
Rot. Bonds9

About N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide

N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide (PubChem CID 90145831) has the molecular formula C30H30N4O4S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
PubChem CID90145831
Molecular FormulaC30H30N4O4S2
Molecular Weight574.73 g/mol
Exact Mass574.17
IUPAC NameN-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc(SSc2ccc(C(=O)NCC3CCCO3)c3cccnc23)c2ncccc12
InChIInChI=1S/C30H30N4O4S2/c35-29(33-17-19-5-3-15-37-19)23-9-11-25(27-21(23)7-1-13-31-27)39-40-26-12-10-24(22-8-2-14-32-28(22)26)30(36)34-18-20-6-4-16-38-20/h1-2,7-14,19-20H,3-6,15-18H2,(H,33,35)(H,34,36)
InChIKeyAZNRGDNFBUESHC-UHFFFAOYSA-N
XLogP5.40
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide
CID 90112695
8-bromo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 95741072
(2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 74763529
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145
2-(azepan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3192331
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 3192318
N-[[(2S)-oxolan-2-yl]methyl]-2-phenoxypyridine-3-carboxamide
CID 32688545
1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide
CID 106765879
N-(oxolan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 42953477
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
2-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 44759391
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide (CID 90145831) is N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide is O=C(NCC1CCCO1)c1ccc(SSc2ccc(C(=O)NCC3CCCO3)c3cccnc23)c2ncccc12.
What is the InChIKey of N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide?
The InChIKey is AZNRGDNFBUESHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S2/c35-29(33-17-19-5-3-15-37-19)23-9-11-25(27-21(23)7-1-13-31-27)39-40-26-12-10-24(22-8-2-14-32-28(22)26)30(36)34-18-20-6-4-16-38-20/h1-2,7-14,19-20H,3-6,15-18H2,(H,33,35)(H,34,36).
What are the key properties of N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide?
N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide is sourced from PubChem (CID 90145831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).