7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H35N3O8 — CID 54719119

About 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54719119) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54719119
• Molecular Formula: C30H35N3O8
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNC(C)(C)C)o5)c4CC3CC12
• InChI: InChI=1S/C30H35N3O8/c1-29(2,3)32-12-14-6-9-19(41-14)15-7-8-18(34)21-16(15)10-13-11-17-23(33(4)5)25(36)22(28(31)39)27(38)30(17,40)26(37)20(13)24(21)35/h6-9,13,17,23,32,34-35,38,40H,10-12H2,1-5H3,(H2,31,39)
• InChIKey: VKIIEZHHZJOCMH-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 186.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54719119) is 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNC(C)(C)C)o5)c4CC3CC12.

What is the InChIKey of 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is VKIIEZHHZJOCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-29(2,3)32-12-14-6-9-19(41-14)15-7-8-18(34)21-16(15)10-13-11-17-23(33(4)5)25(36)22(28(31)39)27(38)30(17,40)26(37)20(13)24(21)35/h6-9,13,17,23,32,34-35,38,40H,10-12H2,1-5H3,(H2,31,39).

What are the key properties of 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 2.11, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54719119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).