7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide

C26H26ClN5O5 — CID 123194221

About 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide

7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide (PubChem CID 123194221) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide.

Molecular Properties

• Compound Name: 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide
• PubChem CID: 123194221
• Molecular Formula: C26H26ClN5O5
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.16
• IUPAC Name: 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide
• SMILES: [H]/N=C(\N)C1C(=O)C(N(C)C)C2CC3Cc4c(Cl)c(-c5cccnc5)cc(O)c4C(=O)C3C(=O)C2(O)/C1=N/[H]
• InChI: InChI=1S/C26H26ClN5O5/c1-32(2)20-14-7-11-6-13-17(15(33)8-12(19(13)27)10-4-3-5-31-9-10)21(34)16(11)24(36)26(14,37)23(28)18(22(20)35)25(29)30/h3-5,8-9,11,14,16,18,20,28,33,37H,6-7H2,1-2H3,(H3,29,30)/b28-23+
• InChIKey: PBJUXGMEYVGXJY-WEMUOSSPSA-N
• XLogP: 1.48
• TPSA: 181.52 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	523.98
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide?

The IUPAC name of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide (CID 123194221) is 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide.

What is the SMILES notation for 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide?

The canonical SMILES for 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide is [H]/N=C(\N)C1C(=O)C(N(C)C)C2CC3Cc4c(Cl)c(-c5cccnc5)cc(O)c4C(=O)C3C(=O)C2(O)/C1=N/[H].

What is the InChIKey of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide?

The InChIKey is PBJUXGMEYVGXJY-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-32(2)20-14-7-11-6-13-17(15(33)8-12(19(13)27)10-4-3-5-31-9-10)21(34)16(11)24(36)26(14,37)23(28)18(22(20)35)25(29)30/h3-5,8-9,11,14,16,18,20,28,33,37H,6-7H2,1-2H3,(H3,29,30)/b28-23+.

What are the key properties of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide?

7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide has a molecular weight of 523.98 g/mol, XLogP of 1.48, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyridin-3-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboximidamide is sourced from PubChem (CID 123194221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).