N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine

C18H21N7O2 — CID 162650580

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine
SMILESCN1CCN(CCNc2ncc3cc4cnccc4c([N+](=O)[O-])c3n2)CC1
InChIInChI=1S/C18H21N7O2/c1-23-6-8-24(9-7-23)5-4-20-18-21-12-14-10-13-11-19-3-2-15(13)17(25(26)27)16(14)22-18/h2-3,10-12H,4-9H2,1H3,(H,20,21,22)
InChIKeyOISRNZIFCWSANO-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.75
Rot. Bonds5

About N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine

N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine (PubChem CID 162650580) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine
PubChem CID162650580
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine
SMILESCN1CCN(CCNc2ncc3cc4cnccc4c([N+](=O)[O-])c3n2)CC1
InChIInChI=1S/C18H21N7O2/c1-23-6-8-24(9-7-23)5-4-20-18-21-12-14-10-13-11-19-3-2-15(13)17(25(26)27)16(14)22-18/h2-3,10-12H,4-9H2,1H3,(H,20,21,22)
InChIKeyOISRNZIFCWSANO-UHFFFAOYSA-N
XLogP1.75
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine (CID 162650580) is N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine is CN1CCN(CCNc2ncc3cc4cnccc4c([N+](=O)[O-])c3n2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine?
The InChIKey is OISRNZIFCWSANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-23-6-8-24(9-7-23)5-4-20-18-21-12-14-10-13-11-19-3-2-15(13)17(25(26)27)16(14)22-18/h2-3,10-12H,4-9H2,1H3,(H,20,21,22).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine?
N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine has a molecular weight of 367.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-10-nitropyrido[3,4-g]quinazolin-2-amine is sourced from PubChem (CID 162650580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).