(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H38N4O7 — CID 71243309

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 71243309) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 71243309
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CN2CC(C)(C)C2)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/C29H38N4O7/c1-28(2)11-33(12-28)10-14-9-17(31(3)4)15-7-13-8-16-21(32(5)6)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h9,13,16,21,34-35,38,40H,7-8,10-12H2,1-6H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
• InChIKey: FQJWCEVKBCQCED-IQZGDKDPSA-N
• XLogP: 0.87
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 71243309) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CN2CC(C)(C)C2)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,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FQJWCEVKBCQCED-IQZGDKDPSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-28(2)11-33(12-28)10-14-9-17(31(3)4)15-7-13-8-16-21(32(5)6)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h9,13,16,21,34-35,38,40H,7-8,10-12H2,1-6H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1.

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 0.87, 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)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 71243309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).