(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H30N4O7 — CID 137476458

About (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476458) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476458
• Molecular Formula: C30H30N4O7
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.21
• IUPAC Name: (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(C#Cc2cccnc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H30N4O7/c1-33(2)19-12-15(8-7-14-6-5-9-32-13-14)24(35)21-17(19)10-16-11-18-23(34(3)4)26(37)22(29(31)40)28(39)30(18,41)27(38)20(16)25(21)36/h5-6,9,12-13,16,18,23,35-36,39,41H,10-11H2,1-4H3,(H2,31,40)/t16-,18+,23-,30-/m0/s1
• InChIKey: GPCYGZDKTAEJEE-MDWYHALHSA-N
• XLogP: 0.82
• TPSA: 177.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476458) is (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C#Cc2cccnc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GPCYGZDKTAEJEE-MDWYHALHSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-33(2)19-12-15(8-7-14-6-5-9-32-13-14)24(35)21-17(19)10-16-11-18-23(34(3)4)26(37)22(29(31)40)28(39)30(18,41)27(38)20(16)25(21)36/h5-6,9,12-13,16,18,23,35-36,39,41H,10-11H2,1-4H3,(H2,31,40)/t16-,18+,23-,30-/m0/s1.

What are the key properties of (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 0.82, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).