2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine

C18H22N6 — CID 162643739

IUPAC2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine
SMILESNc1c2ccncc2cc2cnc(NCCCN3CCCC3)nc12
InChIInChI=1S/C18H22N6/c19-16-15-4-6-20-11-13(15)10-14-12-22-18(23-17(14)16)21-5-3-9-24-7-1-2-8-24/h4,6,10-12H,1-3,5,7-9,19H2,(H,21,22,23)
InChIKeyKNHCALVTKHLNBA-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.66
Rot. Bonds5

About 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine

2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine (PubChem CID 162643739) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine.

Molecular Properties

Compound Name2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine
PubChem CID162643739
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine
SMILESNc1c2ccncc2cc2cnc(NCCCN3CCCC3)nc12
InChIInChI=1S/C18H22N6/c19-16-15-4-6-20-11-13(15)10-14-12-22-18(23-17(14)16)21-5-3-9-24-7-1-2-8-24/h4,6,10-12H,1-3,5,7-9,19H2,(H,21,22,23)
InChIKeyKNHCALVTKHLNBA-UHFFFAOYSA-N
XLogP2.66
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine?
The IUPAC name of 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine (CID 162643739) is 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine.
What is the SMILES notation for 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine?
The canonical SMILES for 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine is Nc1c2ccncc2cc2cnc(NCCCN3CCCC3)nc12.
What is the InChIKey of 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine?
The InChIKey is KNHCALVTKHLNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c19-16-15-4-6-20-11-13(15)10-14-12-22-18(23-17(14)16)21-5-3-9-24-7-1-2-8-24/h4,6,10-12H,1-3,5,7-9,19H2,(H,21,22,23).
What are the key properties of 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine?
2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine has a molecular weight of 322.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-pyrrolidin-1-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine is sourced from PubChem (CID 162643739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).