8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide

C17H22N4O3S2 — CID 74763746

IUPAC8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide
SMILESCOCCN(C)C(=O)c1ccnc2c(SSC[C@H](N)C(N)=O)cccc12
InChIInChI=1S/C17H22N4O3S2/c1-21(8-9-24-2)17(23)12-6-7-20-15-11(12)4-3-5-14(15)26-25-10-13(18)16(19)22/h3-7,13H,8-10,18H2,1-2H3,(H2,19,22)/t13-/m0/s1
InChIKeyNOIUUXOVRBXLMS-ZDUSSCGKSA-N
MW394.52 g/mol
LogP1.51
Rot. Bonds9

About 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide

8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide (PubChem CID 74763746) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide
PubChem CID74763746
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide
SMILESCOCCN(C)C(=O)c1ccnc2c(SSC[C@H](N)C(N)=O)cccc12
InChIInChI=1S/C17H22N4O3S2/c1-21(8-9-24-2)17(23)12-6-7-20-15-11(12)4-3-5-14(15)26-25-10-13(18)16(19)22/h3-7,13H,8-10,18H2,1-2H3,(H2,19,22)/t13-/m0/s1
InChIKeyNOIUUXOVRBXLMS-ZDUSSCGKSA-N
XLogP1.51
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydrazinyl-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 62241293
2-amino-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 62661076
N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
CID 90112937
tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)
CID 161269738
N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
CID 90111733
N-(2-methoxyethyl)-N-methyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106771439
2-[2-methoxyethyl(methyl)carbamoyl]benzoic acid
CID 61041287
methyl 8-(2-methoxyethyl)quinoline-4-carboxylate
CID 102941832
2,6-dichloro-N-[4-[2-methoxyethyl(methyl)amino]quinolin-8-yl]benzamide
CID 19592575
N-(2-methoxyethyl)-N-methyl-2-(propan-2-ylamino)benzamide
CID 63108038
4-chloro-N-(2-methoxyethyl)-N,6-dimethylpyridine-3-carboxamide
CID 81226512
4-[2-methoxyethyl(methyl)carbamoyl]pyridine-2-carboxylic acid
CID 112555193

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide (CID 74763746) is 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide is COCCN(C)C(=O)c1ccnc2c(SSC[C@H](N)C(N)=O)cccc12.
What is the InChIKey of 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide?
The InChIKey is NOIUUXOVRBXLMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-21(8-9-24-2)17(23)12-6-7-20-15-11(12)4-3-5-14(15)26-25-10-13(18)16(19)22/h3-7,13H,8-10,18H2,1-2H3,(H2,19,22)/t13-/m0/s1.
What are the key properties of 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide?
8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-2,3-diamino-3-oxopropyl]disulfanyl]-N-(2-methoxyethyl)-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 74763746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).