2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate

C17H23N5O7 — CID 88828145

IUPAC2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCOc1ccc2c(NCCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])ccnc2c1
InChIInChI=1S/C17H23N5O7/c1-27-14-3-4-15-16(5-7-19-17(15)13-14)18-6-2-8-20(9-11-28-21(23)24)10-12-29-22(25)26/h3-5,7,13H,2,6,8-12H2,1H3,(H,18,19)
InChIKeyOGNKSQCVOARNRR-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.76
Rot. Bonds14

About 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate

2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate (PubChem CID 88828145) has the molecular formula C17H23N5O7 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
PubChem CID88828145
Molecular FormulaC17H23N5O7
Molecular Weight409.40 g/mol
Exact Mass409.16
IUPAC Name2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCOc1ccc2c(NCCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])ccnc2c1
InChIInChI=1S/C17H23N5O7/c1-27-14-3-4-15-16(5-7-19-17(15)13-14)18-6-2-8-20(9-11-28-21(23)24)10-12-29-22(25)26/h3-5,7,13H,2,6,8-12H2,1H3,(H,18,19)
InChIKeyOGNKSQCVOARNRR-UHFFFAOYSA-N
XLogP1.76
TPSA142.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
CID 88828144
bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)
CID 173457139
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
6-[(7-methoxyquinolin-4-yl)amino]hexan-1-ol
CID 21424689
5-[(7-methoxyquinolin-4-yl)amino]pentan-1-ol
CID 21424700
N-(7-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 45483572
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
N-(7-iodoquinolin-4-yl)-N',N'-dipropylpropane-1,3-diamine
CID 12604276
N-(6,7-dimethoxyquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 86037171
N',N'-diethyl-N-(7-hexoxyquinolin-4-yl)ethane-1,2-diamine
CID 78324298
tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 118890347

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
The IUPAC name of 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate (CID 88828145) is 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate.
What is the SMILES notation for 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
The canonical SMILES for 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate is COc1ccc2c(NCCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])ccnc2c1.
What is the InChIKey of 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
The InChIKey is OGNKSQCVOARNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7/c1-27-14-3-4-15-16(5-7-19-17(15)13-14)18-6-2-8-20(9-11-28-21(23)24)10-12-29-22(25)26/h3-5,7,13H,2,6,8-12H2,1H3,(H,18,19).
What are the key properties of 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate has a molecular weight of 409.40 g/mol, XLogP of 1.76, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate is sourced from PubChem (CID 88828145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).