(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H34N4O7 — CID 10231384

About (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10231384) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10231384
• Molecular Formula: C30H34N4O7
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1ccc(-c2cc(CN)c(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1
• InChI: InChI=1S/C30H34N4O7/c1-33(2)16-7-5-13(6-8-16)17-10-15(12-31)24(35)21-18(17)9-14-11-19-23(34(3)4)26(37)22(29(32)40)28(39)30(19,41)27(38)20(14)25(21)36/h5-8,10,14,19-20,22-23,35,41H,9,11-12,31H2,1-4H3,(H2,32,40)/t14-,19-,20?,22?,23-,30-/m0/s1
• InChIKey: DIGBCWLFTBPTEZ-BROMSOABSA-N
• XLogP: 0.06
• TPSA: 184.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10231384) is (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1ccc(-c2cc(CN)c(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is DIGBCWLFTBPTEZ-BROMSOABSA-N. The full InChI is InChI=1S/C30H34N4O7/c1-33(2)16-7-5-13(6-8-16)17-10-15(12-31)24(35)21-18(17)9-14-11-19-23(34(3)4)26(37)22(29(32)40)28(39)30(19,41)27(38)20(14)25(21)36/h5-8,10,14,19-20,22-23,35,41H,9,11-12,31H2,1-4H3,(H2,32,40)/t14-,19-,20?,22?,23-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10231384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).