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

C32H37N7O6 — CID 59995192

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

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995192) has the molecular formula C32H37N7O6 and a molecular weight of 615.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59995192
• Molecular Formula: C32H37N7O6
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.28
• IUPAC Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NCCc2ccccc2)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/C32H37N7O6/c1-38(2)19-12-18(37-11-10-16-8-6-5-7-9-16)23(40)20-17(19)13-30(35)14-32(36)26(39(3)4)25(42)21(29(34)45)27(43)31(32,15-33)28(44)22(30)24(20)41/h5-9,12,26,37,40-41,43H,10-11,13-14,35-36H2,1-4H3,(H2,34,45)/t26-,30-,31+,32-/m1/s1
• InChIKey: IXSTWJKITMQMTD-KLWPZSMLSA-N
• XLogP: 0.63
• TPSA: 232.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995192) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NCCc2ccccc2)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-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is IXSTWJKITMQMTD-KLWPZSMLSA-N. The full InChI is InChI=1S/C32H37N7O6/c1-38(2)19-12-18(37-11-10-16-8-6-5-7-9-16)23(40)20-17(19)13-30(35)14-32(36)26(39(3)4)25(42)21(29(34)45)27(43)31(32,15-33)28(44)22(30)24(20)41/h5-9,12,26,37,40-41,43H,10-11,13-14,35-36H2,1-4H3,(H2,34,45)/t26-,30-,31+,32-/m1/s1.

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

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 615.69 g/mol, XLogP of 0.63, 7 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-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).