8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide

C31H37N3O7 — CID 90996490

About 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide

8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide (PubChem CID 90996490) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide.

Molecular Properties

• Compound Name: 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
• PubChem CID: 90996490
• Molecular Formula: C31H37N3O7
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.26
• IUPAC Name: 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
• SMILES: Cc1ccc2c(O)c3c(cc2c1CNC(C)(C)C)CC1CC2C(N(C)C)C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C1C3=O
• InChI: InChI=1S/C31H37N3O7/c1-13-7-8-16-17(18(13)12-33-30(2,3)4)10-14-9-15-11-19-23(34(5)6)26(37)22(29(32)40)28(39)31(19,41)27(38)21(15)25(36)20(14)24(16)35/h7-8,10,15,19,21-23,33,35,41H,9,11-12H2,1-6H3,(H2,32,40)
• InChIKey: SXLMXQRSSVPBIP-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?

The IUPAC name of 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide (CID 90996490) is 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide.

What is the SMILES notation for 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?

The canonical SMILES for 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide is Cc1ccc2c(O)c3c(cc2c1CNC(C)(C)C)CC1CC2C(N(C)C)C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C1C3=O.

What is the InChIKey of 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?

The InChIKey is SXLMXQRSSVPBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-13-7-8-16-17(18(13)12-33-30(2,3)4)10-14-9-15-11-19-23(34(5)6)26(37)22(29(32)40)28(39)31(19,41)27(38)21(15)25(36)20(14)24(16)35/h7-8,10,15,19,21-23,33,35,41H,9,11-12H2,1-6H3,(H2,32,40).

What are the key properties of 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?

8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide is sourced from PubChem (CID 90996490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).