4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H43N5O8S — CID 123713255

About 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123713255) has the molecular formula C34H43N5O8S and a molecular weight of 681.81 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123713255
• Molecular Formula: C34H43N5O8S
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.28
• IUPAC Name: 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2ccc(CN3CCN(CCO)CC3)s2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C34H43N5O8S/c1-36(2)22-15-20(23-6-5-18(48-23)16-39-9-7-38(8-10-39)11-12-40)28(41)25-19(22)13-17-14-21-27(37(3)4)30(43)26(33(35)46)32(45)34(21,47)31(44)24(17)29(25)42/h5-6,15,17,21,24,26-27,40-41,47H,7-14,16H2,1-4H3,(H2,35,46)
• InChIKey: VDUNFPPQNCMBAG-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 185.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123713255) is 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2ccc(CN3CCN(CCO)CC3)s2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is VDUNFPPQNCMBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O8S/c1-36(2)22-15-20(23-6-5-18(48-23)16-39-9-7-38(8-10-39)11-12-40)28(41)25-19(22)13-17-14-21-27(37(3)4)30(43)26(33(35)46)32(45)34(21,47)31(44)24(17)29(25)42/h5-6,15,17,21,24,26-27,40-41,47H,7-14,16H2,1-4H3,(H2,35,46).

What are the key properties of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 681.81 g/mol, XLogP of -0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123713255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).