7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline

C21H26N4O2 — CID 141121643

IUPAC7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline
SMILESCC1(C)CCc2cc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)nc2C1
InChIInChI=1S/C21H26N4O2/c1-21(2)9-8-16-14-19(25(26)27)20(22-18(16)15-21)24-12-10-23(11-13-24)17-6-4-3-5-7-17/h3-7,14H,8-13,15H2,1-2H3
InChIKeyOAJDBDGCZAAIHV-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.83
Rot. Bonds3

About 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline

7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline (PubChem CID 141121643) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline
PubChem CID141121643
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline
SMILESCC1(C)CCc2cc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)nc2C1
InChIInChI=1S/C21H26N4O2/c1-21(2)9-8-16-14-19(25(26)27)20(22-18(16)15-21)24-12-10-23(11-13-24)17-6-4-3-5-7-17/h3-7,14H,8-13,15H2,1-2H3
InChIKeyOAJDBDGCZAAIHV-UHFFFAOYSA-N
XLogP3.83
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline?
The IUPAC name of 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline (CID 141121643) is 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline.
What is the SMILES notation for 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline?
The canonical SMILES for 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline is CC1(C)CCc2cc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)nc2C1.
What is the InChIKey of 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline?
The InChIKey is OAJDBDGCZAAIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-21(2)9-8-16-14-19(25(26)27)20(22-18(16)15-21)24-12-10-23(11-13-24)17-6-4-3-5-7-17/h3-7,14H,8-13,15H2,1-2H3.
What are the key properties of 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline?
7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline has a molecular weight of 366.47 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-nitro-2-(4-phenylpiperazin-1-yl)-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 141121643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).