(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H36N4O7 — CID 54733775

About (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54733775) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-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)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 54733775
• Molecular Formula: C30H36N4O7
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.26
• IUPAC Name: (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CN(C)Cc1ccc2c(N(C)C)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
• InChI: InChI=1S/C30H36N4O7/c1-32(2)12-13-7-8-15-16(9-13)24(35)20-17(22(15)33(3)4)10-14-11-18-23(34(5)6)26(37)21(29(31)40)28(39)30(18,41)27(38)19(14)25(20)36/h7-9,14,18,23,35-36,39,41H,10-12H2,1-6H3,(H2,31,40)/t14-,18-,23-,30-/m0/s1
• InChIKey: ABVBSMHWGBOAMA-KKMVRJONSA-N
• XLogP: 1.24
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-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)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54733775) is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-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)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-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)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)Cc1ccc2c(N(C)C)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.

What is the InChIKey of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is ABVBSMHWGBOAMA-KKMVRJONSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-32(2)12-13-7-8-15-16(9-13)24(35)20-17(22(15)33(3)4)10-14-11-18-23(34(5)6)26(37)21(29(31)40)28(39)30(18,41)27(38)19(14)25(20)36/h7-9,14,18,23,35-36,39,41H,10-12H2,1-6H3,(H2,31,40)/t14-,18-,23-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 1.24, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54733775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).