(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H36N4O7 — CID 58676860

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58676860) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58676860
• Molecular Formula: C32H36N4O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.26
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CN5CCN(c6ccccc6)CC5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C32H36N4O7/c1-34(2)26-21-15-18-14-20-17(16-35-10-12-36(13-11-35)19-6-4-3-5-7-19)8-9-22(37)24(20)27(38)23(18)29(40)32(21,43)30(41)25(28(26)39)31(33)42/h3-9,18,21,26,37-38,41,43H,10-16H2,1-2H3,(H2,33,42)/t18-,21-,26-,32-/m0/s1
• InChIKey: SITKEHSXRVXAQT-UBQWCXPJSA-N
• XLogP: 1.29
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58676860) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CN5CCN(c6ccccc6)CC5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SITKEHSXRVXAQT-UBQWCXPJSA-N. The full InChI is InChI=1S/C32H36N4O7/c1-34(2)26-21-15-18-14-20-17(16-35-10-12-36(13-11-35)19-6-4-3-5-7-19)8-9-22(37)24(20)27(38)23(18)29(40)32(21,43)30(41)25(28(26)39)31(33)42/h3-9,18,21,26,37-38,41,43H,10-16H2,1-2H3,(H2,33,42)/t18-,21-,26-,32-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 1.29, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(4-phenylpiperazin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58676860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).