3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline

C15H18N4O2 — CID 102714612

IUPAC3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline
SMILESCc1cc2c(N3CCN[C@@H](C)C3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H18N4O2/c1-10-7-12-13(8-17-10)15(19(20)21)4-3-14(12)18-6-5-16-11(2)9-18/h3-4,7-8,11,16H,5-6,9H2,1-2H3/t11-/m0/s1
InChIKeyOVBQIRDGHMTPAT-NSHDSACASA-N
MW286.34 g/mol
LogP2.25
Rot. Bonds2

About 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline

3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline (PubChem CID 102714612) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline.

Molecular Properties

Compound Name3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline
PubChem CID102714612
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline
SMILESCc1cc2c(N3CCN[C@@H](C)C3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H18N4O2/c1-10-7-12-13(8-17-10)15(19(20)21)4-3-14(12)18-6-5-16-11(2)9-18/h3-4,7-8,11,16H,5-6,9H2,1-2H3/t11-/m0/s1
InChIKeyOVBQIRDGHMTPAT-NSHDSACASA-N
XLogP2.25
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline?
The IUPAC name of 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline (CID 102714612) is 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline.
What is the SMILES notation for 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline?
The canonical SMILES for 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline is Cc1cc2c(N3CCN[C@@H](C)C3)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline?
The InChIKey is OVBQIRDGHMTPAT-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10-7-12-13(8-17-10)15(19(20)21)4-3-14(12)18-6-5-16-11(2)9-18/h3-4,7-8,11,16H,5-6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline?
3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline has a molecular weight of 286.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline is sourced from PubChem (CID 102714612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).