ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde

C37H54N4O7 — CID 155694460

About ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde

ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde (PubChem CID 155694460) has the molecular formula C37H54N4O7 and a molecular weight of 666.86 g/mol. Its IUPAC name is ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde.

Molecular Properties

• Compound Name: ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde
• PubChem CID: 155694460
• Molecular Formula: C37H54N4O7
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.40
• IUPAC Name: ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde
• SMILES: C=C(C)N1c2cc(OCCCCCOc3cc(/N=C/C4CCN4C)c(C=O)cc3OC)c(OC)cc2C(=O)N2CCC2C1O.CC.CC
• InChI: InChI=1S/C33H42N4O7.2C2H6/c1-21(2)37-27-18-31(29(42-5)16-24(27)32(39)36-12-10-26(36)33(37)40)44-14-8-6-7-13-43-30-17-25(22(20-38)15-28(30)41-4)34-19-23-9-11-35(23)3;2*1-2/h15-20,23,26,33,40H,1,6-14H2,2-5H3;2*1-2H3/b34-19+
• InChIKey: QMSBWGFIXSKKRP-MOQWOZPGSA-N
• XLogP: 6.49
• TPSA: 113.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde?

The IUPAC name of ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde (CID 155694460) is ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde.

What is the SMILES notation for ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde?

The canonical SMILES for ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde is C=C(C)N1c2cc(OCCCCCOc3cc(/N=C/C4CCN4C)c(C=O)cc3OC)c(OC)cc2C(=O)N2CCC2C1O.CC.CC.

What is the InChIKey of ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde?

The InChIKey is QMSBWGFIXSKKRP-MOQWOZPGSA-N. The full InChI is InChI=1S/C33H42N4O7.2C2H6/c1-21(2)37-27-18-31(29(42-5)16-24(27)32(39)36-12-10-26(36)33(37)40)44-14-8-6-7-13-43-30-17-25(22(20-38)15-28(30)41-4)34-19-23-9-11-35(23)3;2*1-2/h15-20,23,26,33,40H,1,6-14H2,2-5H3;2*1-2H3/b34-19+;;.

What are the key properties of ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde?

ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde has a molecular weight of 666.86 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[5-[(7-hydroxy-12-methoxy-2-oxo-8-prop-1-en-2-yl-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-trien-11-yl)oxy]pentoxy]-5-methoxy-2-[(1-methylazetidin-2-yl)methylideneamino]benzaldehyde is sourced from PubChem (CID 155694460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).