(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H32N4O7 — CID 90837460

About (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90837460) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90837460
• Molecular Formula: C28H32N4O7
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.23
• IUPAC Name: (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)[nH]1
• InChI: InChI=1S/C28H32N4O7/c1-31(2)11-13-5-7-17(30-13)14-6-8-18(33)20-15(14)9-12-10-16-22(32(3)4)24(35)21(27(29)38)26(37)28(16,39)25(36)19(12)23(20)34/h5-8,12,16,19,21-22,30,33,39H,9-11H2,1-4H3,(H2,29,38)/t12-,16-,19?,21?,22?,28-/m0/s1
• InChIKey: CGSXYYMQBBAVJX-WSSOIANZSA-N
• XLogP: -0.08
• TPSA: 174.10 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	536.59
LogP ≤ 5	-0.08
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 (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90837460) is (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-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)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)[nH]1.

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

The InChIKey is CGSXYYMQBBAVJX-WSSOIANZSA-N. The full InChI is InChI=1S/C28H32N4O7/c1-31(2)11-13-5-7-17(30-13)14-6-8-18(33)20-15(14)9-12-10-16-22(32(3)4)24(35)21(27(29)38)26(37)28(16,39)25(36)19(12)23(20)34/h5-8,12,16,19,21-22,30,33,39H,9-11H2,1-4H3,(H2,29,38)/t12-,16-,19?,21?,22?,28-/m0/s1.

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

(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90837460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).