8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H36ClN3O7 — CID 91360347

About 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91360347) has the molecular formula C29H36ClN3O7 and a molecular weight of 574.07 g/mol. Its IUPAC name is 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91360347
• Molecular Formula: C29H36ClN3O7
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.22
• IUPAC Name: 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cc(CN5CCCCCCC5)c(Cl)c4CC3CC12
• InChI: InChI=1S/C29H36ClN3O7/c1-32(2)23-17-11-14-10-16-20(18(34)12-15(22(16)30)13-33-8-6-4-3-5-7-9-33)24(35)19(14)26(37)29(17,40)27(38)21(25(23)36)28(31)39/h12,14,17,19,21,23,34,40H,3-11,13H2,1-2H3,(H2,31,39)
• InChIKey: CVQUJTNICFJKRZ-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91360347) is 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cc(CN5CCCCCCC5)c(Cl)c4CC3CC12.

What is the InChIKey of 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is CVQUJTNICFJKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O7/c1-32(2)23-17-11-14-10-16-20(18(34)12-15(22(16)30)13-33-8-6-4-3-5-7-9-33)24(35)19(14)26(37)29(17,40)27(38)21(25(23)36)28(31)39/h12,14,17,19,21,23,34,40H,3-11,13H2,1-2H3,(H2,31,39).

What are the key properties of 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 574.07 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91360347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).