(4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H22N2O7 — CID 136656650

About (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 136656650) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 136656650
• Molecular Formula: C25H22N2O7
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.14
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: Cc1cc(-c2ccccn2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C25H22N2O7/c1-10-6-13(15-4-2-3-5-27-15)14-8-11-7-12-9-16(28)19(24(26)33)23(32)25(12,34)22(31)17(11)21(30)18(14)20(10)29/h2-6,11-12,17,19,29,34H,7-9H2,1H3,(H2,26,33)/t11-,12+,17?,19?,25+/m1/s1
• InChIKey: MJLSMCOYDMSIAI-JSNKMYLXSA-N
• XLogP: 0.70
• TPSA: 164.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	0.70
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 (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 136656650) is (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1cc(-c2ccccn2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is MJLSMCOYDMSIAI-JSNKMYLXSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-10-6-13(15-4-2-3-5-27-15)14-8-11-7-12-9-16(28)19(24(26)33)23(32)25(12,34)22(31)17(11)21(30)18(14)20(10)29/h2-6,11-12,17,19,29,34H,7-9H2,1H3,(H2,26,33)/t11-,12+,17?,19?,25+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 136656650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).