2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)-

C22H22N4O2 — CID 13526630

IUPAC1-[[3-(4-methoxyphenyl)pyridazino[4,3-c]isoquinolin-6-yl]-methylamino]propan-2-ol
SMILESCC(CN(C)C1=NC2=CC(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC)O
InChIInChI=1S/C22H22N4O2/c1-14(27)13-26(2)22-18-7-5-4-6-17(18)21-20(23-22)12-19(24-25-21)15-8-10-16(28-3)11-9-15/h4-12,14,27H,13H2,1-3H3
InChIKeyPDVUVVRSLAJFCO-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.30
Rot. Bonds5

About 2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)-

2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)- (PubChem CID 13526630) has the molecular formula C22H22N4O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)pyridazino[4,3-c]isoquinolin-6-yl]-methylamino]propan-2-ol.

Molecular Properties

Compound Name2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)-
PubChem CID13526630
Molecular FormulaC22H22N4O2
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name1-[[3-(4-methoxyphenyl)pyridazino[4,3-c]isoquinolin-6-yl]-methylamino]propan-2-ol
SMILESCC(CN(C)C1=NC2=CC(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC)O
InChIInChI=1S/C22H22N4O2/c1-14(27)13-26(2)22-18-7-5-4-6-17(18)21-20(23-22)12-19(24-25-21)15-8-10-16(28-3)11-9-15/h4-12,14,27H,13H2,1-3H3
InChIKeyPDVUVVRSLAJFCO-UHFFFAOYSA-N
XLogP3.30
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity499

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)-?
The IUPAC name of 2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)- (CID 13526630) is 1-[[3-(4-methoxyphenyl)pyridazino[4,3-c]isoquinolin-6-yl]-methylamino]propan-2-ol.
What is the SMILES notation for 2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)-?
The canonical SMILES for 2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)- is CC(CN(C)C1=NC2=CC(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC)O.
What is the InChIKey of 2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)-?
The InChIKey is PDVUVVRSLAJFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14(27)13-26(2)22-18-7-5-4-6-17(18)21-20(23-22)12-19(24-25-21)15-8-10-16(28-3)11-9-15/h4-12,14,27H,13H2,1-3H3.
What are the key properties of 2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)-?
2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)- has a molecular weight of 374.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Propanol, 1-((3-(4-methoxyphenyl)pyridazino(4,3-c)isoquinolin-6-yl)methylamino)- is sourced from PubChem (CID 13526630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).