(4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H31N3O8 — CID 121481753

About (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 121481753) has the molecular formula C30H31N3O8 and a molecular weight of 561.59 g/mol. Its IUPAC name is (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 121481753
• Molecular Formula: C30H31N3O8
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.21
• IUPAC Name: (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)CCNC(=O)c1cccc(-c2ccc(O)c3c2CC2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C30H31N3O8/c1-33(2)9-8-32-29(40)15-5-3-4-14(10-15)18-6-7-20(34)23-19(18)12-16-11-17-13-21(35)24(28(31)39)27(38)30(17,41)26(37)22(16)25(23)36/h3-7,10,16-17,34,36,38,41H,8-9,11-13H2,1-2H3,(H2,31,39)(H,32,40)/t16?,17-,30-/m0/s1
• InChIKey: HICZMGXBMACTER-FWMKQKNRSA-N
• XLogP: 1.38
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 121481753) is (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CCNC(=O)c1cccc(-c2ccc(O)c3c2CC2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.

What is the InChIKey of (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HICZMGXBMACTER-FWMKQKNRSA-N. The full InChI is InChI=1S/C30H31N3O8/c1-33(2)9-8-32-29(40)15-5-3-4-14(10-15)18-6-7-20(34)23-19(18)12-16-11-17-13-21(35)24(28(31)39)27(38)30(17,41)26(37)22(16)25(23)36/h3-7,10,16-17,34,36,38,41H,8-9,11-13H2,1-2H3,(H2,31,39)(H,32,40)/t16?,17-,30-/m0/s1.

What are the key properties of (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 1.38, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 121481753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).