4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine

C30H43N7O — CID 134342473

About 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine

4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine (PubChem CID 134342473) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine.

Molecular Properties

• Compound Name: 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine
• PubChem CID: 134342473
• Molecular Formula: C30H43N7O
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.35
• IUPAC Name: 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine
• SMILES: [H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(N5CCO[C@@H](C=C)C5)(CC3)CC4)C2)cc(C)nc1NC
• InChI: InChI=1S/C30H43N7O/c1-5-23-18-36(14-15-38-23)30-10-7-29(8-11-30,9-12-30)20-37-26-6-13-35(19-25(26)22(3)34-37)27-16-21(2)33-28(32-4)24(27)17-31/h5,16-17,23,31H,1,6-15,18-20H2,2-4H3,(H,32,33)/b31-17+/t23-,29?,30?/m0/s1
• InChIKey: FWZZVLUQHDIXEC-HOWMMTRSSA-N
• XLogP: 4.48
• TPSA: 82.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine?

The IUPAC name of 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine (CID 134342473) is 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine.

What is the SMILES notation for 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine?

The canonical SMILES for 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine is [H]/N=C/c1c(N2CCc3c(c(C)nn3CC34CCC(N5CCO[C@@H](C=C)C5)(CC3)CC4)C2)cc(C)nc1NC.

What is the InChIKey of 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine?

The InChIKey is FWZZVLUQHDIXEC-HOWMMTRSSA-N. The full InChI is InChI=1S/C30H43N7O/c1-5-23-18-36(14-15-38-23)30-10-7-29(8-11-30,9-12-30)20-37-26-6-13-35(19-25(26)22(3)34-37)27-16-21(2)33-28(32-4)24(27)17-31/h5,16-17,23,31H,1,6-15,18-20H2,2-4H3,(H,32,33)/b31-17+/t23-,29?,30?/m0/s1.

What are the key properties of 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine?

4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine has a molecular weight of 517.72 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-[(2S)-2-ethenylmorpholin-4-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine is sourced from PubChem (CID 134342473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).