(4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C32H33N7O6 — CID 59995291

About (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995291) has the molecular formula C32H33N7O6 and a molecular weight of 611.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59995291
• Molecular Formula: C32H33N7O6
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.25
• IUPAC Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(C#Cc2ccc(N)cc2)c(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C#N)C(=O)C1=C2O
• InChI: InChI=1S/C32H33N7O6/c1-38(2)19-11-16(8-5-15-6-9-17(34)10-7-15)23(40)20-18(19)12-30(36)13-32(37)26(39(3)4)25(42)21(29(35)45)27(43)31(32,14-33)28(44)22(30)24(20)41/h6-7,9-11,26,40-41,43H,12-13,34,36-37H2,1-4H3,(H2,35,45)/t26-,30-,31+,32-/m1/s1
• InChIKey: OXTROLDDSHXZEN-KLWPZSMLSA-N
• XLogP: -0.05
• TPSA: 246.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995291) is (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C#Cc2ccc(N)cc2)c(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C#N)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is OXTROLDDSHXZEN-KLWPZSMLSA-N. The full InChI is InChI=1S/C32H33N7O6/c1-38(2)19-11-16(8-5-15-6-9-17(34)10-7-15)23(40)20-18(19)12-30(36)13-32(37)26(39(3)4)25(42)21(29(35)45)27(43)31(32,14-33)28(44)22(30)24(20)41/h6-7,9-11,26,40-41,43H,12-13,34,36-37H2,1-4H3,(H2,35,45)/t26-,30-,31+,32-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 611.66 g/mol, XLogP of -0.05, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).