7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C24H27ClN2O9 — CID 67855012

About 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 67855012) has the molecular formula C24H27ClN2O9 and a molecular weight of 522.94 g/mol. Its IUPAC name is 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 67855012
• Molecular Formula: C24H27ClN2O9
• Molecular Weight: 522.94 g/mol
• Exact Mass: 522.14
• IUPAC Name: 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cc(OC)c(Cl)c4C(C)(O)C3CC2C(N(C)C)C1=O
• InChI: InChI=1S/C24H27ClN2O9/c1-23(34)8-6-9-17(27(3)4)19(30)14(22(33)26-2)21(32)24(9,35)20(31)12(8)18(29)13-10(28)7-11(36-5)16(25)15(13)23/h7-9,17,28-29,32,34-35H,6H2,1-5H3,(H,26,33)
• InChIKey: WQGJHOQATLCJIW-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 176.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.94
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
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 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 67855012) is 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cc(OC)c(Cl)c4C(C)(O)C3CC2C(N(C)C)C1=O.

What is the InChIKey of 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is WQGJHOQATLCJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O9/c1-23(34)8-6-9-17(27(3)4)19(30)14(22(33)26-2)21(32)24(9,35)20(31)12(8)18(29)13-10(28)7-11(36-5)16(25)15(13)23/h7-9,17,28-29,32,34-35H,6H2,1-5H3,(H,26,33).

What are the key properties of 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 522.94 g/mol, XLogP of 0.55, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-8-methoxy-N,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 67855012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).