7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

C27H34N2O6S — CID 91528605

About 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 91528605) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
• PubChem CID: 91528605
• Molecular Formula: C27H34N2O6S
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.21
• IUPAC Name: 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
• SMILES: CSCc1cc(CNCC(C)(C)C)c2c(c1O)C(=O)C1C(=O)C3C(=O)C(C(N)=O)C(=O)CC3CC1C2
• InChI: InChI=1S/C27H34N2O6S/c1-27(2,3)11-29-9-14-6-15(10-36-4)22(31)20-16(14)7-12-5-13-8-17(30)21(26(28)35)25(34)19(13)23(32)18(12)24(20)33/h6,12-13,18-19,21,29,31H,5,7-11H2,1-4H3,(H2,28,35)
• InChIKey: LGKNTTXSTVCPHW-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (CID 91528605) is 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is CSCc1cc(CNCC(C)(C)C)c2c(c1O)C(=O)C1C(=O)C3C(=O)C(C(N)=O)C(=O)CC3CC1C2.

What is the InChIKey of 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The InChIKey is LGKNTTXSTVCPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-27(2,3)11-29-9-14-6-15(10-36-4)22(31)20-16(14)7-12-5-13-8-17(30)21(26(28)35)25(34)19(13)23(32)18(12)24(20)33/h6,12-13,18-19,21,29,31H,5,7-11H2,1-4H3,(H2,28,35).

What are the key properties of 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 514.64 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91528605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).