9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide

C31H31N5O8 — CID 138512159

About 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide

9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide (PubChem CID 138512159) has the molecular formula C31H31N5O8 and a molecular weight of 601.62 g/mol. Its IUPAC name is 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide
• PubChem CID: 138512159
• Molecular Formula: C31H31N5O8
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.22
• IUPAC Name: 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide
• SMILES: [H]/N=C1/C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)c(CNC(=O)Nc5ccc(C(C)=O)cc5)cc(N(C)C)c4CC3CC12
• InChI: InChI=1S/C31H31N5O8/c1-12(37)13-4-6-16(7-5-13)35-31(44)34-11-15-10-19(36(2)3)17-8-14-9-18-22(27(40)20(14)26(39)21(17)25(15)38)28(41)23(30(33)43)29(42)24(18)32/h4-7,10,14,18,22,32,38-39,42H,8-9,11H2,1-3H3,(H2,33,43)(H2,34,35,44)/b32-24+
• InChIKey: XTGHZOVTPZQOFK-FEZSWGLMSA-N
• XLogP: 2.53
• TPSA: 223.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide?

The IUPAC name of 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide (CID 138512159) is 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide.

What is the SMILES notation for 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide?

The canonical SMILES for 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide is [H]/N=C1/C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)c(CNC(=O)Nc5ccc(C(C)=O)cc5)cc(N(C)C)c4CC3CC12.

What is the InChIKey of 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide?

The InChIKey is XTGHZOVTPZQOFK-FEZSWGLMSA-N. The full InChI is InChI=1S/C31H31N5O8/c1-12(37)13-4-6-16(7-5-13)35-31(44)34-11-15-10-19(36(2)3)17-8-14-9-18-22(27(40)20(14)26(39)21(17)25(15)38)28(41)23(30(33)43)29(42)24(18)32/h4-7,10,14,18,22,32,38-39,42H,8-9,11H2,1-3H3,(H2,33,43)(H2,34,35,44)/b32-24+.

What are the key properties of 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide?

9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide has a molecular weight of 601.62 g/mol, XLogP of 2.53, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[(4-acetylphenyl)carbamoylamino]methyl]-7-(dimethylamino)-3,10,11-trihydroxy-4-imino-1,12-dioxo-5,5a,6,12a-tetrahydro-4aH-tetracene-2-carboxamide is sourced from PubChem (CID 138512159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).