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

C29H40N6O7 — CID 54747454

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

(4S,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54747454) has the molecular formula C29H40N6O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is (4S,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-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,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54747454
• Molecular Formula: C29H40N6O7
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.30
• IUPAC Name: (4S,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(CC)C/C(N)=N/c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
• InChI: InChI=1S/C29H40N6O7/c1-7-35(8-2)12-18(30)32-16-11-17(33(3)4)14-9-13-10-15-22(34(5)6)25(38)21(28(31)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36/h11,13,15,22,36-37,40,42H,7-10,12H2,1-6H3,(H2,30,32)(H2,31,41)/t13?,15?,22-,29-/m0/s1
• InChIKey: UECDUYBPNGESDM-MELQAVIYSA-N
• XLogP: 0.36
• TPSA: 206.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-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,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54747454) is (4S,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-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,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-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,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)C/C(N)=N/c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.

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

The InChIKey is UECDUYBPNGESDM-MELQAVIYSA-N. The full InChI is InChI=1S/C29H40N6O7/c1-7-35(8-2)12-18(30)32-16-11-17(33(3)4)14-9-13-10-15-22(34(5)6)25(38)21(28(31)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36/h11,13,15,22,36-37,40,42H,7-10,12H2,1-6H3,(H2,30,32)(H2,31,41)/t13?,15?,22-,29-/m0/s1.

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

(4S,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-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 584.67 g/mol, XLogP of 0.36, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-[[1-amino-2-(diethylamino)ethylidene]amino]-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 54747454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).