(4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H38N4O7 — CID 71496707

About (4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 71496707) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-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)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 71496707
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNC2C3CCC2C3)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/C30H38N4O7/c1-33(2)18-10-15(11-32-22-12-5-6-13(22)7-12)24(35)20-16(18)8-14-9-17-23(34(3)4)26(37)21(29(31)40)28(39)30(17,41)27(38)19(14)25(20)36/h10,12-14,17,22-23,32,35-36,39,41H,5-9,11H2,1-4H3,(H2,31,40)/t12?,13?,14-,17-,22?,23-,30-/m0/s1
• InChIKey: RWXUGLJQQGRVLB-LSHQREHESA-N
• XLogP: 0.92
• TPSA: 176.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
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)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-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)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 71496707) is (4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-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)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-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)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNC2C3CCC2C3)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)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is RWXUGLJQQGRVLB-LSHQREHESA-N. The full InChI is InChI=1S/C30H38N4O7/c1-33(2)18-10-15(11-32-22-12-5-6-13(22)7-12)24(35)20-16(18)8-14-9-17-23(34(3)4)26(37)21(29(31)40)28(39)30(17,41)27(38)19(14)25(20)36/h10,12-14,17,22-23,32,35-36,39,41H,5-9,11H2,1-4H3,(H2,31,40)/t12?,13?,14-,17-,22?,23-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 0.92, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 71496707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).