N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine

C121H151N27O6 — CID 158245179

About N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 158245179) has the molecular formula C121H151N27O6 and a molecular weight of 2079.72 g/mol. Its IUPAC name is N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
• PubChem CID: 158245179
• Molecular Formula: C121H151N27O6
• Molecular Weight: 2079.72 g/mol
• Exact Mass: 2078.23
• IUPAC Name: N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
• SMILES: CNCc1nnc(N[C@H](C)c2cccc(C)c2C)c2cc(N3C[C@H]4C[C@@H]3CO4)ccc12.CNCc1nnc(N[C@H](C)c2cccc(C)c2C)c2cc(N3C[C@H]4C[C@@H]3CO4)ncc12.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3ccc(O[C@H]4CCOC4)cc23)c1.Cc1cccc([C@@H](C)Nc2nnc(CN(C)C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(CN(C)C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1C
• InChI: InChI=1S/2C25H32N6O.C25H31N5O.C24H30N6O.C22H26N4O2/c2*1-15-7-6-8-20(16(15)2)17(3)27-25-21-10-24(31-12-19-9-18(31)14-32-19)26-11-22(21)23(28-29-25)13-30(4)5;1-15-6-5-7-21(16(15)2)17(3)27-25-23-11-18(30-13-20-10-19(30)14-31-20)8-9-22(23)24(12-26-4)28-29-25;1-14-6-5-7-19(15(14)2)16(3)27-24-20-9-23(30-12-18-8-17(30)13-31-18)26-10-21(20)22(11-25-4)28-29-24;1-13-8-16(10-17(23)9-13)14(2)24-22-21-11-18(28-19-6-7-27-12-19)4-5-20(21)15(3)25-26-22/h2*6-8,10-11,17-19H,9,12-14H2,1-5H3,(H,27,29);5-9,11,17,19-20,26H,10,12-14H2,1-4H3,(H,27,29);5-7,9-10,16-18,25H,8,11-13H2,1-4H3,(H,27,29);4-5,8-11,14,19H,6-7,12,23H2,1-3H3,(H,24,26)/t2*17-,18-,19-;17-,19-,20-;16-,17-,18-;14-,19+/m11111/s1
• InChIKey: GGALPFPBBXQNRJ-XCRIFWTISA-N
• XLogP: 19.51
• TPSA: 352.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2079.72
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?

The IUPAC name of N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine (CID 158245179) is N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine.

What is the SMILES notation for N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?

The canonical SMILES for N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine is CNCc1nnc(N[C@H](C)c2cccc(C)c2C)c2cc(N3C[C@H]4C[C@@H]3CO4)ccc12.CNCc1nnc(N[C@H](C)c2cccc(C)c2C)c2cc(N3C[C@H]4C[C@@H]3CO4)ncc12.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3ccc(O[C@H]4CCOC4)cc23)c1.Cc1cccc([C@@H](C)Nc2nnc(CN(C)C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(CN(C)C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1C.

What is the InChIKey of N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?

The InChIKey is GGALPFPBBXQNRJ-XCRIFWTISA-N. The full InChI is InChI=1S/2C25H32N6O.C25H31N5O.C24H30N6O.C22H26N4O2/c2*1-15-7-6-8-20(16(15)2)17(3)27-25-21-10-24(31-12-19-9-18(31)14-32-19)26-11-22(21)23(28-29-25)13-30(4)5;1-15-6-5-7-21(16(15)2)17(3)27-25-23-11-18(30-13-20-10-19(30)14-31-20)8-9-22(23)24(12-26-4)28-29-25;1-14-6-5-7-19(15(14)2)16(3)27-24-20-9-23(30-12-18-8-17(30)13-31-18)26-10-21(20)22(11-25-4)28-29-24;1-13-8-16(10-17(23)9-13)14(2)24-22-21-11-18(28-19-6-7-27-12-19)4-5-20(21)15(3)25-26-22/h2*6-8,10-11,17-19H,9,12-14H2,1-5H3,(H,27,29);5-9,11,17,19-20,26H,10,12-14H2,1-4H3,(H,27,29);5-7,9-10,16-18,25H,8,11-13H2,1-4H3,(H,27,29);4-5,8-11,14,19H,6-7,12,23H2,1-3H3,(H,24,26)/t2*17-,18-,19-;17-,19-,20-;16-,17-,18-;14-,19+/m11111/s1.

What are the key properties of N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?

N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 2079.72 g/mol, XLogP of 19.51, 29 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;bis(4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine);N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-(methylaminomethyl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 158245179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).