(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C32H36N8O8 — CID 91160417

About (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91160417) has the molecular formula C32H36N8O8 and a molecular weight of 660.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 91160417
• Molecular Formula: C32H36N8O8
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.27
• IUPAC Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: COc1ccc(NC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(C#N)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)C[C@]2(N)C3)cc1
• InChI: InChI=1S/C32H36N8O8/c1-39(2)18-10-17(38-29(47)37-14-6-8-15(48-5)9-7-14)22(41)19-16(18)11-30(35)12-32(36)25(40(3)4)24(43)20(28(34)46)26(44)31(32,13-33)27(45)21(30)23(19)42/h6-10,20-21,25,41H,11-12,35-36H2,1-5H3,(H2,34,46)(H2,37,38,47)/t20?,21?,25-,30-,31+,32-/m1/s1
• InChIKey: TVAHTRZDFYJKIW-PNWVFMKKSA-N
• XLogP: -0.47
• TPSA: 264.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91160417) is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is COc1ccc(NC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(C#N)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)C[C@]2(N)C3)cc1.

What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is TVAHTRZDFYJKIW-PNWVFMKKSA-N. The full InChI is InChI=1S/C32H36N8O8/c1-39(2)18-10-17(38-29(47)37-14-6-8-15(48-5)9-7-14)22(41)19-16(18)11-30(35)12-32(36)25(40(3)4)24(43)20(28(34)46)26(44)31(32,13-33)27(45)21(30)23(19)42/h6-10,20-21,25,41H,11-12,35-36H2,1-5H3,(H2,34,46)(H2,37,38,47)/t20?,21?,25-,30-,31+,32-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 660.69 g/mol, XLogP of -0.47, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91160417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).