(4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H32ClN3O7 — CID 91444355

About (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91444355) has the molecular formula C30H32ClN3O7 and a molecular weight of 582.05 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91444355
• Molecular Formula: C30H32ClN3O7
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.19
• IUPAC Name: (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(-c5ccc(Cl)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C30H32ClN3O7/c1-32-29(40)22-26(37)23(34(4)5)18-11-14-10-17-19(33(2)3)12-16(13-6-8-15(31)9-7-13)24(35)21(17)25(36)20(14)27(38)30(18,41)28(22)39/h6-9,12,14,18,20,22-23,35,41H,10-11H2,1-5H3,(H,32,40)/t14-,18-,20?,22?,23-,30-/m0/s1
• InChIKey: AYNMOCXXTCWKDS-SRXMHMBUSA-N
• XLogP: 1.51
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
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 (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91444355) is (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(-c5ccc(Cl)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

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

The InChIKey is AYNMOCXXTCWKDS-SRXMHMBUSA-N. The full InChI is InChI=1S/C30H32ClN3O7/c1-32-29(40)22-26(37)23(34(4)5)18-11-14-10-17-19(33(2)3)12-16(13-6-8-15(31)9-7-13)24(35)21(17)25(36)20(14)27(38)30(18,41)28(22)39/h6-9,12,14,18,20,22-23,35,41H,10-11H2,1-5H3,(H,32,40)/t14-,18-,20?,22?,23-,30-/m0/s1.

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

(4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 582.05 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-(4-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91444355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).