(4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H31N5O7 — CID 137037777

About (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 137037777) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 137037777
• Molecular Formula: C30H31N5O7
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.22
• IUPAC Name: (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C30H31N5O7/c1-34(2)18-11-14(29-32-16-7-5-6-8-17(16)33-29)23(36)20-13(18)9-12-10-15-22(35(3)4)25(38)21(28(31)41)27(40)30(15,42)26(39)19(12)24(20)37/h5-8,11-12,15,19,21-22,36,42H,9-10H2,1-4H3,(H2,31,41)(H,32,33)/t12-,15-,19?,21?,22?,30-/m0/s1
• InChIKey: MAXRYRKLOHTENT-YQNKTGMOSA-N
• XLogP: 0.48
• TPSA: 186.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 137037777) is (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is MAXRYRKLOHTENT-YQNKTGMOSA-N. The full InChI is InChI=1S/C30H31N5O7/c1-34(2)18-11-14(29-32-16-7-5-6-8-17(16)33-29)23(36)20-13(18)9-12-10-15-22(35(3)4)25(38)21(28(31)41)27(40)30(15,42)26(39)19(12)24(20)37/h5-8,11-12,15,19,21-22,36,42H,9-10H2,1-4H3,(H2,31,41)(H,32,33)/t12-,15-,19?,21?,22?,30-/m0/s1.

What are the key properties of (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 573.61 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-9-(1H-benzimidazol-2-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 137037777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).