(E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide

C37H51N7O4 — CID 163548996

About (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide

(E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide (PubChem CID 163548996) has the molecular formula C37H51N7O4 and a molecular weight of 657.86 g/mol. Its IUPAC name is (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide.

Molecular Properties

• Compound Name: (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide
• PubChem CID: 163548996
• Molecular Formula: C37H51N7O4
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.40
• IUPAC Name: (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide
• SMILES: CCCN(C/C(C)=C/C(=N\C)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O)[C@@H](C)COC
• InChI: InChI=1S/C37H51N7O4/c1-9-12-42(25(3)23-48-8)20-24(2)15-33(38-6)40-30-16-27(21-41(7)35(30)46)28-10-11-39-34(29(28)22-45)44-14-13-43-31(36(44)47)17-26-18-37(4,5)19-32(26)43/h10-11,15-17,21,25,45H,9,12-14,18-20,22-23H2,1-8H3,(H,38,40)/b24-15+/t25-/m0/s1
• InChIKey: FHLDMWHDIMWKAF-VVIXHQMUSA-N
• XLogP: 4.66
• TPSA: 117.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide?

The IUPAC name of (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide (CID 163548996) is (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide.

What is the SMILES notation for (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide?

The canonical SMILES for (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide is CCCN(C/C(C)=C/C(=N\C)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O)[C@@H](C)COC.

What is the InChIKey of (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide?

The InChIKey is FHLDMWHDIMWKAF-VVIXHQMUSA-N. The full InChI is InChI=1S/C37H51N7O4/c1-9-12-42(25(3)23-48-8)20-24(2)15-33(38-6)40-30-16-27(21-41(7)35(30)46)28-10-11-39-34(29(28)22-45)44-14-13-43-31(36(44)47)17-26-18-37(4,5)19-32(26)43/h10-11,15-17,21,25,45H,9,12-14,18-20,22-23H2,1-8H3,(H,38,40)/b24-15+/t25-/m0/s1.

What are the key properties of (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide?

(E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide has a molecular weight of 657.86 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-4-[[(2S)-1-methoxypropan-2-yl]-propylamino]-N',3-dimethylbut-2-enimidamide is sourced from PubChem (CID 163548996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).