7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine

C32H32Cl2N10O4 — CID 71588224

IUPAC7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine
SMILESCc1nc([N+](=O)[O-])cn1CCCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/2C16H16ClN5O2/c1-11-20-16(22(23)24)10-21(11)8-2-6-18-14-5-7-19-15-9-12(17)3-4-13(14)15;1-11-20-10-16(22(23)24)21(11)8-2-6-18-14-5-7-19-15-9-12(17)3-4-13(14)15/h2*3-5,7,9-10H,2,6,8H2,1H3,(H,18,19)
InChIKeyVAHJBADQWJGICH-UHFFFAOYSA-N
MW691.58 g/mol
LogP7.61
Rot. Bonds12

About 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine

7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine (PubChem CID 71588224) has the molecular formula C32H32Cl2N10O4 and a molecular weight of 691.58 g/mol. Its IUPAC name is 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine
PubChem CID71588224
Molecular FormulaC32H32Cl2N10O4
Molecular Weight691.58 g/mol
Exact Mass690.20
IUPAC Name7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine
SMILESCc1nc([N+](=O)[O-])cn1CCCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/2C16H16ClN5O2/c1-11-20-16(22(23)24)10-21(11)8-2-6-18-14-5-7-19-15-9-12(17)3-4-13(14)15;1-11-20-10-16(22(23)24)21(11)8-2-6-18-14-5-7-19-15-9-12(17)3-4-13(14)15/h2*3-5,7,9-10H,2,6,8H2,1H3,(H,18,19)
InChIKeyVAHJBADQWJGICH-UHFFFAOYSA-N
XLogP7.61
TPSA171.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.58
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine
CID 9957049
Chir-98023
CID 9847557
6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 53396311
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 22142505
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 22142614
4-(3-(2-Nitro-1-imidazolyl)-propylamino)-7-chloroquinoline hydrochloride
CID 398939
N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728880
9-[3-(2-Nitroamidazol-1-yl)propyl]amino-1-nitroacridine.HCl
CID 385364
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 9806637
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 18334995
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18334996
N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18334999

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine (CID 71588224) is 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine is Cc1nc([N+](=O)[O-])cn1CCCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine?
The InChIKey is VAHJBADQWJGICH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16ClN5O2/c1-11-20-16(22(23)24)10-21(11)8-2-6-18-14-5-7-19-15-9-12(17)3-4-13(14)15;1-11-20-10-16(22(23)24)21(11)8-2-6-18-14-5-7-19-15-9-12(17)3-4-13(14)15/h2*3-5,7,9-10H,2,6,8H2,1H3,(H,18,19).
What are the key properties of 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine?
7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine has a molecular weight of 691.58 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-(2-methyl-4-nitroimidazol-1-yl)propyl]quinolin-4-amine;7-chloro-N-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]quinolin-4-amine is sourced from PubChem (CID 71588224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).