1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid

C29H35N3O10 — CID 54688708

About 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid

1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid (PubChem CID 54688708) has the molecular formula C29H35N3O10 and a molecular weight of 585.61 g/mol. Its IUPAC name is 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid
• PubChem CID: 54688708
• Molecular Formula: C29H35N3O10
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.23
• IUPAC Name: 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid
• SMILES: CN(C)C1C(=O)C(C(=O)NCN2CCCC(C(=O)O)C2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
• InChI: InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33-34,37,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)
• InChIKey: PHNFFWXQFYGESU-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 208.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid (CID 54688708) is 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid is CN(C)C1C(=O)C(C(=O)NCN2CCCC(C(=O)O)C2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.

What is the InChIKey of 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid?

The InChIKey is PHNFFWXQFYGESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33-34,37,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40).

What are the key properties of 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid?

1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid has a molecular weight of 585.61 g/mol, XLogP of 0.01, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54688708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).