(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C28H31N3O7 — CID 54742650

About (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54742650) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 54742650
• Molecular Formula: C28H31N3O7
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: COc1c2c(c(N(C)C)c3ccccc13)C[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/C28H31N3O7/c1-30(2)20-13-8-6-7-9-14(13)24(38-5)18-15(20)10-12-11-16-21(31(3)4)23(33)19(27(29)36)26(35)28(16,37)25(34)17(12)22(18)32/h6-9,12,16,21,32,35,37H,10-11H2,1-5H3,(H2,29,36)/t12-,16-,21-,28-/m0/s1
• InChIKey: IDWPLJRDYKORKS-IVQLTOCRSA-N
• XLogP: 1.49
• TPSA: 153.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54742650) is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is COc1c2c(c(N(C)C)c3ccccc13)C[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,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is IDWPLJRDYKORKS-IVQLTOCRSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-30(2)20-13-8-6-7-9-14(13)24(38-5)18-15(20)10-12-11-16-21(31(3)4)23(33)19(27(29)36)26(35)28(16,37)25(34)17(12)22(18)32/h6-9,12,16,21,32,35,37H,10-11H2,1-5H3,(H2,29,36)/t12-,16-,21-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,13,14a-trihydroxy-12-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54742650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).