6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide

C17H18ClN5O3 — CID 10872494

IUPAC6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide
SMILESO=C(NC[C@H]1CN2CCN1CC2)c1cc(Cl)c([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C17H18ClN5O3/c18-14-8-13(15-12(2-1-3-19-15)16(14)23(25)26)17(24)20-9-11-10-21-4-6-22(11)7-5-21/h1-3,8,11H,4-7,9-10H2,(H,20,24)/t11-/m0/s1
InChIKeyBRAJDXJILUWRCU-NSHDSACASA-N
MW375.82 g/mol
LogP1.53
Rot. Bonds4

About 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide

6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide (PubChem CID 10872494) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide
PubChem CID10872494
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide
SMILESO=C(NC[C@H]1CN2CCN1CC2)c1cc(Cl)c([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C17H18ClN5O3/c18-14-8-13(15-12(2-1-3-19-15)16(14)23(25)26)17(24)20-9-11-10-21-4-6-22(11)7-5-21/h1-3,8,11H,4-7,9-10H2,(H,20,24)/t11-/m0/s1
InChIKeyBRAJDXJILUWRCU-NSHDSACASA-N
XLogP1.53
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide
CID 142101647
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide
CID 90567495
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 90567422
5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162041482
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide
CID 167951747
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(4-phenylphenyl)acetamide
CID 90567577
5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273064
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
6-(3-chlorophenyl)-N-(1,5-diazabicyclo[3.2.2]nonan-6-ylmethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 167926961
5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
CID 122555447
5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273792

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide?
The IUPAC name of 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide (CID 10872494) is 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide?
The canonical SMILES for 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide is O=C(NC[C@H]1CN2CCN1CC2)c1cc(Cl)c([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide?
The InChIKey is BRAJDXJILUWRCU-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN5O3/c18-14-8-13(15-12(2-1-3-19-15)16(14)23(25)26)17(24)20-9-11-10-21-4-6-22(11)7-5-21/h1-3,8,11H,4-7,9-10H2,(H,20,24)/t11-/m0/s1.
What are the key properties of 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide?
6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide has a molecular weight of 375.82 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide is sourced from PubChem (CID 10872494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).