(4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C27H29N3O7 — CID 54733781

About (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54733781) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 54733781
• Molecular Formula: C27H29N3O7
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CN(C)c1ccc2c(O)c3c(cc2c1)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
• InChI: InChI=1S/C27H29N3O7/c1-29(2)14-5-6-15-11(9-14)7-12-8-13-10-16-20(30(3)4)23(33)19(26(28)36)25(35)27(16,37)24(34)18(13)22(32)17(12)21(15)31/h5-7,9,13,16,20,31-32,35,37H,8,10H2,1-4H3,(H2,28,36)/t13-,16-,20-,27-/m0/s1
• InChIKey: BQSGAMWORWMUIC-WIQYYIPRSA-N
• XLogP: 1.18
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54733781) is (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)c1ccc2c(O)c3c(cc2c1)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O.

What is the InChIKey of (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is BQSGAMWORWMUIC-WIQYYIPRSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-29(2)14-5-6-15-11(9-14)7-12-8-13-10-16-20(30(3)4)23(33)19(26(28)36)25(35)27(16,37)24(34)18(13)22(32)17(12)21(15)31/h5-7,9,13,16,20,31-32,35,37H,8,10H2,1-4H3,(H2,28,36)/t13-,16-,20-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 1.18, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54733781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).