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

C30H28Cl2N10O4 — CID 71588221

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine
SMILESCc1nc([N+](=O)[O-])cn1CCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/2C15H14ClN5O2/c1-10-19-15(21(22)23)9-20(10)7-6-18-13-4-5-17-14-8-11(16)2-3-12(13)14;1-10-19-9-15(21(22)23)20(10)7-6-18-13-4-5-17-14-8-11(16)2-3-12(13)14/h2*2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyKTEYDAJKDQDUNM-UHFFFAOYSA-N
MW663.53 g/mol
LogP6.83
Rot. Bonds10

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

7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine (PubChem CID 71588221) has the molecular formula C30H28Cl2N10O4 and a molecular weight of 663.53 g/mol. Its IUPAC name is 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine
PubChem CID71588221
Molecular FormulaC30H28Cl2N10O4
Molecular Weight663.53 g/mol
Exact Mass662.17
IUPAC Name7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine
SMILESCc1nc([N+](=O)[O-])cn1CCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/2C15H14ClN5O2/c1-10-19-15(21(22)23)9-20(10)7-6-18-13-4-5-17-14-8-11(16)2-3-12(13)14;1-10-19-9-15(21(22)23)20(10)7-6-18-13-4-5-17-14-8-11(16)2-3-12(13)14/h2*2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyKTEYDAJKDQDUNM-UHFFFAOYSA-N
XLogP6.83
TPSA171.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.53
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine (CID 71588221) is 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine is Cc1nc([N+](=O)[O-])cn1CCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine?
The InChIKey is KTEYDAJKDQDUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14ClN5O2/c1-10-19-15(21(22)23)9-20(10)7-6-18-13-4-5-17-14-8-11(16)2-3-12(13)14;1-10-19-9-15(21(22)23)20(10)7-6-18-13-4-5-17-14-8-11(16)2-3-12(13)14/h2*2-5,8-9H,6-7H2,1H3,(H,17,18).
What are the key properties of 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine?
7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine has a molecular weight of 663.53 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]quinolin-4-amine;7-chloro-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]quinolin-4-amine is sourced from PubChem (CID 71588221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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