(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C28H37N3O7 — CID 91263789

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91263789) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91263789
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CC1CCN(Cc2ccc(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/C28H37N3O7/c1-13-6-8-31(9-7-13)12-14-4-5-18(32)20-16(14)10-15-11-17-22(30(2)3)24(34)21(27(29)37)26(36)28(17,38)25(35)19(15)23(20)33/h4-5,13,15,17,19,21-22,26,32,36,38H,6-12H2,1-3H3,(H2,29,37)/t15-,17-,19?,21?,22-,26?,28-/m0/s1
• InChIKey: KRJXALGCPOJLTN-JQYCYWPUSA-N
• XLogP: -0.11
• TPSA: 161.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	-0.11
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 (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91263789) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CC1CCN(Cc2ccc(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,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is KRJXALGCPOJLTN-JQYCYWPUSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-13-6-8-31(9-7-13)12-14-4-5-18(32)20-16(14)10-15-11-17-22(30(2)3)24(34)21(27(29)37)26(36)28(17,38)25(35)19(15)23(20)33/h4-5,13,15,17,19,21-22,26,32,36,38H,6-12H2,1-3H3,(H2,29,37)/t15-,17-,19?,21?,22-,26?,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 527.62 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91263789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).