4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H35N3O8 — CID 123943173

About 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123943173) has the molecular formula C29H35N3O8 and a molecular weight of 553.61 g/mol. Its IUPAC name is 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123943173
• Molecular Formula: C29H35N3O8
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.24
• IUPAC Name: 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN1CC2CC2C1c1cc(O)c2c(c1OC)CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C29H35N3O8/c1-5-32-10-12-7-13(12)21(32)15-9-17(33)19-14(25(15)40-4)6-11-8-16-22(31(2)3)24(35)20(28(30)38)27(37)29(16,39)26(36)18(11)23(19)34/h9,11-13,16,18,20-22,33,39H,5-8,10H2,1-4H3,(H2,30,38)
• InChIKey: NFEFEHSNZOCMSM-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123943173) is 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN1CC2CC2C1c1cc(O)c2c(c1OC)CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NFEFEHSNZOCMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O8/c1-5-32-10-12-7-13(12)21(32)15-9-17(33)19-14(25(15)40-4)6-11-8-16-22(31(2)3)24(35)20(28(30)38)27(37)29(16,39)26(36)18(11)23(19)34/h9,11-13,16,18,20-22,33,39H,5-8,10H2,1-4H3,(H2,30,38).

What are the key properties of 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 553.61 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-8-(3-ethyl-3-azabicyclo[3.1.0]hexan-2-yl)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123943173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).