(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C25H27N5O7 — CID 138512146

About (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 138512146) has the molecular formula C25H27N5O7 and a molecular weight of 509.52 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 138512146
• Molecular Formula: C25H27N5O7
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.19
• IUPAC Name: (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• SMILES: C#Cc1cc(N(C)C)c2c(c1N=O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@]1(N)C2
• InChI: InChI=1S/C25H27N5O7/c1-6-10-7-13(29(2)3)11-8-24(27)9-12-18(30(4)5)20(32)15(23(26)35)21(33)25(12,36)22(34)16(24)19(31)14(11)17(10)28-37/h1,7,12,18,31,33,36H,8-9,27H2,2-5H3,(H2,26,35)/t12-,18-,24+,25+/m0/s1
• InChIKey: DDRNIZOVAQQEDB-CINGNFQGSA-N
• XLogP: -0.22
• TPSA: 199.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 138512146) is (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is C#Cc1cc(N(C)C)c2c(c1N=O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@]1(N)C2.

What is the InChIKey of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is DDRNIZOVAQQEDB-CINGNFQGSA-N. The full InChI is InChI=1S/C25H27N5O7/c1-6-10-7-13(29(2)3)11-8-24(27)9-12-18(30(4)5)20(32)15(23(26)35)21(33)25(12,36)22(34)16(24)19(31)14(11)17(10)28-37/h1,7,12,18,31,33,36H,8-9,27H2,2-5H3,(H2,26,35)/t12-,18-,24+,25+/m0/s1.

What are the key properties of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 509.52 g/mol, XLogP of -0.22, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 138512146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).