7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H36ClN3O7 — CID 91121746

About 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91121746) has the molecular formula C28H36ClN3O7 and a molecular weight of 562.06 g/mol. Its IUPAC name is 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91121746
• Molecular Formula: C28H36ClN3O7
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.22
• IUPAC Name: 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(NCc1cc(O)c2c(c1Cl)CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O)C(C)(C)C
• InChI: InChI=1S/C28H36ClN3O7/c1-11(27(2,3)4)31-10-13-9-16(33)18-14(20(13)29)7-12-8-15-21(32(5)6)23(35)19(26(30)38)25(37)28(15,39)24(36)17(12)22(18)34/h9,11-12,15,17,19,21,31,33,39H,7-8,10H2,1-6H3,(H2,30,38)
• InChIKey: VKLWIMYNYPSIDG-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.06
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
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 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91121746) is 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(NCc1cc(O)c2c(c1Cl)CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O)C(C)(C)C.

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

The InChIKey is VKLWIMYNYPSIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O7/c1-11(27(2,3)4)31-10-13-9-16(33)18-14(20(13)29)7-12-8-15-21(32(5)6)23(35)19(26(30)38)25(37)28(15,39)24(36)17(12)22(18)34/h9,11-12,15,17,19,21,31,33,39H,7-8,10H2,1-6H3,(H2,30,38).

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

7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 562.06 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(dimethylamino)-8-[(3,3-dimethylbutan-2-ylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91121746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).