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

C31H41FN4O7 — CID 90848478

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

(4S,4aS,5aR,12aS)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90848478) has the molecular formula C31H41FN4O7 and a molecular weight of 600.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-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)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90848478
• Molecular Formula: C31H41FN4O7
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.30
• IUPAC Name: (4S,4aS,5aR,12aS)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN(CC)c1cc(CN2CCC(F)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C31H41FN4O7/c1-5-36(6-2)20-13-16(14-35-9-7-17(32)8-10-35)25(37)22-18(20)11-15-12-19-24(34(3)4)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(22)38/h13,15,17,19,21,23-24,37,43H,5-12,14H2,1-4H3,(H2,33,42)/t15-,19-,21?,23?,24-,31-/m0/s1
• InChIKey: JQNYCJNPBPMJMH-STHRNALKSA-N
• XLogP: 0.65
• TPSA: 161.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
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)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-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)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90848478) is (4S,4aS,5aR,12aS)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-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)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-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)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(CC)c1cc(CN2CCC(F)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

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

The InChIKey is JQNYCJNPBPMJMH-STHRNALKSA-N. The full InChI is InChI=1S/C31H41FN4O7/c1-5-36(6-2)20-13-16(14-35-9-7-17(32)8-10-35)25(37)22-18(20)11-15-12-19-24(34(3)4)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(22)38/h13,15,17,19,21,23-24,37,43H,5-12,14H2,1-4H3,(H2,33,42)/t15-,19-,21?,23?,24-,31-/m0/s1.

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

(4S,4aS,5aR,12aS)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 600.69 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoropiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90848478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).