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

C33H40N4O7 — CID 91178286

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91178286) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]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)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91178286
• Molecular Formula: C33H40N4O7
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.29
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)CCCNCc1cccc(-c2ccc(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)c1
• InChI: InChI=1S/C33H40N4O7/c1-36(2)12-6-11-35-16-17-7-5-8-18(13-17)20-9-10-23(38)25-21(20)14-19-15-22-27(37(3)4)29(40)26(32(34)43)31(42)33(22,44)30(41)24(19)28(25)39/h5,7-10,13,19,22,24,26-27,35,38,44H,6,11-12,14-16H2,1-4H3,(H2,34,43)/t19-,22-,24?,26?,27-,33-/m0/s1
• InChIKey: AUPCOAYPJGRFQG-MGLNWFIISA-N
• XLogP: 0.58
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]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)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91178286) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]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)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]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)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)CCCNCc1cccc(-c2ccc(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)c1.

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

The InChIKey is AUPCOAYPJGRFQG-MGLNWFIISA-N. The full InChI is InChI=1S/C33H40N4O7/c1-36(2)12-6-11-35-16-17-7-5-8-18(13-17)20-9-10-23(38)25-21(20)14-19-15-22-27(37(3)4)29(40)26(32(34)43)31(42)33(22,44)30(41)24(19)28(25)39/h5,7-10,13,19,22,24,26-27,35,38,44H,6,11-12,14-16H2,1-4H3,(H2,34,43)/t19-,22-,24?,26?,27-,33-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 604.70 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91178286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).