10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one

C33H38N8O5 — CID 138649956

About 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one

10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one (PubChem CID 138649956) has the molecular formula C33H38N8O5 and a molecular weight of 626.72 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one.

Molecular Properties

• Compound Name: 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one
• PubChem CID: 138649956
• Molecular Formula: C33H38N8O5
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.30
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one
• SMILES: Cn1nc(-c2ccnc(N3CCN4C(=CC5CC(C)(C)CC54)C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C33H38N8O5/c1-33(2)16-21-14-26-32(45)41(9-8-40(26)27(21)17-33)29-23(19-42)22(6-7-34-29)24-15-25(31(44)38(3)37-24)36-28-5-4-20(18-35-28)30(43)39-10-12-46-13-11-39/h4-7,14-15,18,21,27,42H,8-13,16-17,19H2,1-3H3,(H,35,36)
• InChIKey: LEILNRREZHGMHH-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 146.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one?

The IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one (CID 138649956) is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one.

What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one?

The canonical SMILES for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one is Cn1nc(-c2ccnc(N3CCN4C(=CC5CC(C)(C)CC54)C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one?

The InChIKey is LEILNRREZHGMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O5/c1-33(2)16-21-14-26-32(45)41(9-8-40(26)27(21)17-33)29-23(19-42)22(6-7-34-29)24-15-25(31(44)38(3)37-24)36-28-5-4-20(18-35-28)30(43)39-10-12-46-13-11-39/h4-7,14-15,18,21,27,42H,8-13,16-17,19H2,1-3H3,(H,35,36).

What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one?

10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one has a molecular weight of 626.72 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodec-7-en-9-one is sourced from PubChem (CID 138649956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).