4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H37N5O6 — CID 90998496

About 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 90998496) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 90998496
• Molecular Formula: C30H37N5O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.27
• IUPAC Name: 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(c(O)c5cc(CN(C)C)ccc5c4N(C)C)C(O)=C3C(=O)C12O
• InChI: InChI=1S/C30H37N5O6/c1-33(2)12-13-7-8-15-16(9-13)24(36)20-17(22(15)34(3)4)10-14-11-18-23(35(5)6)26(38)21(29(32)40)27(31)30(18,41)28(39)19(14)25(20)37/h7-9,14,18,21,23,31,36-37,41H,10-12H2,1-6H3,(H2,32,40)/b31-27+
• InChIKey: HTFTYEVKBOPMKF-TVKQRKNISA-N
• XLogP: 1.07
• TPSA: 171.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 90998496) is 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(c(O)c5cc(CN(C)C)ccc5c4N(C)C)C(O)=C3C(=O)C12O.

What is the InChIKey of 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is HTFTYEVKBOPMKF-TVKQRKNISA-N. The full InChI is InChI=1S/C30H37N5O6/c1-33(2)12-13-7-8-15-16(9-13)24(36)20-17(22(15)34(3)4)10-14-11-18-23(35(5)6)26(38)21(29(32)40)27(31)30(18,41)28(39)19(14)25(20)37/h7-9,14,18,21,23,31,36-37,41H,10-12H2,1-6H3,(H2,32,40)/b31-27+.

What are the key properties of 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 1.07, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 90998496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).