2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide

C38H46N2O13 — CID 91098239

About 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide

2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide (PubChem CID 91098239) has the molecular formula C38H46N2O13 and a molecular weight of 738.79 g/mol. Its IUPAC name is 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide
• PubChem CID: 91098239
• Molecular Formula: C38H46N2O13
• Molecular Weight: 738.79 g/mol
• Exact Mass: 738.30
• IUPAC Name: 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)COC1(OCC(N)=O)CCCCC1)CC3OC1CCC(OC2COCCN2)CO1
• InChI: InChI=1S/C38H46N2O13/c1-47-25-7-5-6-22-30(25)36(45)33-32(34(22)43)35(44)23-14-20(24(41)17-50-38(51-18-27(39)42)10-3-2-4-11-38)15-26(31(23)37(33)46)53-29-9-8-21(16-49-29)52-28-19-48-13-12-40-28/h5-7,20-21,26,28-29,40,44,46H,2-4,8-19H2,1H3,(H2,39,42)
• InChIKey: RFJIYDMWDLRLLE-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 211.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.79
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide?

The IUPAC name of 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide (CID 91098239) is 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide.

What is the SMILES notation for 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide?

The canonical SMILES for 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)COC1(OCC(N)=O)CCCCC1)CC3OC1CCC(OC2COCCN2)CO1.

What is the InChIKey of 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide?

The InChIKey is RFJIYDMWDLRLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O13/c1-47-25-7-5-6-22-30(25)36(45)33-32(34(22)43)35(44)23-14-20(24(41)17-50-38(51-18-27(39)42)10-3-2-4-11-38)15-26(31(23)37(33)46)53-29-9-8-21(16-49-29)52-28-19-48-13-12-40-28/h5-7,20-21,26,28-29,40,44,46H,2-4,8-19H2,1H3,(H2,39,42).

What are the key properties of 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide?

2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide has a molecular weight of 738.79 g/mol, XLogP of 2.72, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide is sourced from PubChem (CID 91098239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).