diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium

C20H34N3O3+ — CID 54712098

IUPACdiethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium
SMILESCC[N+](C)(CC)CCC[C@H](C)NC(=O)c1c(O)c2c([nH]c1=O)CCCC2
InChIInChI=1S/C20H33N3O3/c1-5-23(4,6-2)13-9-10-14(3)21-19(25)17-18(24)15-11-7-8-12-16(15)22-20(17)26/h14H,5-13H2,1-4H3,(H2-,21,22,24,25,26)/p+1/t14-/m0/s1
InChIKeyCMQDOTQXWRFUNB-AWEZNQCLSA-O
MW364.51 g/mol
LogP2.34
Rot. Bonds8

About diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium

diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium (PubChem CID 54712098) has the molecular formula C20H34N3O3+ and a molecular weight of 364.51 g/mol. Its IUPAC name is diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium
PubChem CID54712098
Molecular FormulaC20H34N3O3+
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Namediethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium
SMILESCC[N+](C)(CC)CCC[C@H](C)NC(=O)c1c(O)c2c([nH]c1=O)CCCC2
InChIInChI=1S/C20H33N3O3/c1-5-23(4,6-2)13-9-10-14(3)21-19(25)17-18(24)15-11-7-8-12-16(15)22-20(17)26/h14H,5-13H2,1-4H3,(H2-,21,22,24,25,26)/p+1/t14-/m0/s1
InChIKeyCMQDOTQXWRFUNB-AWEZNQCLSA-O
XLogP2.34
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium?
The IUPAC name of diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium (CID 54712098) is diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium.
What is the SMILES notation for diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium?
The canonical SMILES for diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium is CC[N+](C)(CC)CCC[C@H](C)NC(=O)c1c(O)c2c([nH]c1=O)CCCC2.
What is the InChIKey of diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium?
The InChIKey is CMQDOTQXWRFUNB-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H33N3O3/c1-5-23(4,6-2)13-9-10-14(3)21-19(25)17-18(24)15-11-7-8-12-16(15)22-20(17)26/h14H,5-13H2,1-4H3,(H2-,21,22,24,25,26)/p+1/t14-/m0/s1.
What are the key properties of diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium?
diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium has a molecular weight of 364.51 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4S)-4-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]pentyl]-methylazanium is sourced from PubChem (CID 54712098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).