8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol

C37H47N3O10 — CID 171538545

About 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol

8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol (PubChem CID 171538545) has the molecular formula C37H47N3O10 and a molecular weight of 693.79 g/mol. Its IUPAC name is 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol.

Molecular Properties

• Compound Name: 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
• PubChem CID: 171538545
• Molecular Formula: C37H47N3O10
• Molecular Weight: 693.79 g/mol
• Exact Mass: 693.33
• IUPAC Name: 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
• SMILES: COC1CN(C2CCOC(C)C2O)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)N1CCC2(CNC2)C1)CC3
• InChI: InChI=1S/C26H26N2O6.C11H21NO4/c1-34-17-4-2-3-15-18(17)24(32)20-19(22(15)30)23(31)16-9-13(5-6-14(16)21(20)29)25(33)28-8-7-26(12-28)10-27-11-26;1-8-11(13)9(3-5-15-8)12-4-6-16-10(7-12)14-2/h2-4,13,27,29,31H,5-12H2,1H3;8-11,13H,3-7H2,1-2H3
• InChIKey: OYWSFALCVJFHGR-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 167.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.79
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol?

The IUPAC name of 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol (CID 171538545) is 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol.

What is the SMILES notation for 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol?

The canonical SMILES for 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol is COC1CN(C2CCOC(C)C2O)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)N1CCC2(CNC2)C1)CC3.

What is the InChIKey of 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol?

The InChIKey is OYWSFALCVJFHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6.C11H21NO4/c1-34-17-4-2-3-15-18(17)24(32)20-19(22(15)30)23(31)16-9-13(5-6-14(16)21(20)29)25(33)28-8-7-26(12-28)10-27-11-26;1-8-11(13)9(3-5-15-8)12-4-6-16-10(7-12)14-2/h2-4,13,27,29,31H,5-12H2,1H3;8-11,13H,3-7H2,1-2H3.

What are the key properties of 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol?

8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol has a molecular weight of 693.79 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol is sourced from PubChem (CID 171538545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).