4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H34N4O8 — CID 54719094

About 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54719094) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54719094
• Molecular Formula: C27H34N4O8
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.24
• IUPAC Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(N2CCOCC2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C27H34N4O8/c1-29(2)15-11-16(31-5-7-39-8-6-31)21(32)18-13(15)9-12-10-14-20(30(3)4)23(34)19(26(28)37)25(36)27(14,38)24(35)17(12)22(18)33/h11-12,14,20,32-33,36,38H,5-10H2,1-4H3,(H2,28,37)
• InChIKey: LMCBBVSEJSODGF-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 177.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54719094) is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(N2CCOCC2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LMCBBVSEJSODGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O8/c1-29(2)15-11-16(31-5-7-39-8-6-31)21(32)18-13(15)9-12-10-14-20(30(3)4)23(34)19(26(28)37)25(36)27(14,38)24(35)17(12)22(18)33/h11-12,14,20,32-33,36,38H,5-10H2,1-4H3,(H2,28,37).

What are the key properties of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 542.59 g/mol, XLogP of -0.13, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54719094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).