4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H40N4O7 — CID 54719088

About 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54719088) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54719088
• Molecular Formula: C33H40N4O7
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.29
• IUPAC Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)c1ccc(CNc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)cc1
• InChI: InChI=1S/C33H40N4O7/c1-15(2)17-9-7-16(8-10-17)14-35-21-13-22(36(3)4)19-11-18-12-20-26(37(5)6)29(40)25(32(34)43)31(42)33(20,44)30(41)23(18)28(39)24(19)27(21)38/h7-10,13,15,18,20,26,35,38-39,42,44H,11-12,14H2,1-6H3,(H2,34,43)
• InChIKey: MQBQWDCUKWMRDP-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 176.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54719088) is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1ccc(CNc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)cc1.

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

The InChIKey is MQBQWDCUKWMRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-15(2)17-9-7-16(8-10-17)14-35-21-13-22(36(3)4)19-11-18-12-20-26(37(5)6)29(40)25(32(34)43)31(42)33(20,44)30(41)23(18)28(39)24(19)27(21)38/h7-10,13,15,18,20,26,35,38-39,42,44H,11-12,14H2,1-6H3,(H2,34,43).

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 604.70 g/mol, XLogP of 2.77, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54719088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).