(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C30H43N5O7 — CID 91446485

About (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91446485) has the molecular formula C30H43N5O7 and a molecular weight of 585.70 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91446485
• Molecular Formula: C30H43N5O7
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.32
• IUPAC Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN1CCC(NCc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(O)C(N(C)C)[C@H]4C[C@H]2C3)CC1
• InChI: InChI=1S/C30H43N5O7/c1-33(2)19-12-15(13-32-16-6-8-35(5)9-7-16)24(36)21-17(19)10-14-11-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37/h12,14,16,18,20,22-23,26,32,36,38,42H,6-11,13H2,1-5H3,(H2,31,41)/t14-,18-,20?,22?,23?,26?,30-/m1/s1
• InChIKey: XPUMZJYLVFBLLN-QJHUBOKPSA-N
• XLogP: -1.09
• TPSA: 176.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91446485) is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN1CCC(NCc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(O)C(N(C)C)[C@H]4C[C@H]2C3)CC1.

What is the InChIKey of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is XPUMZJYLVFBLLN-QJHUBOKPSA-N. The full InChI is InChI=1S/C30H43N5O7/c1-33(2)19-12-15(13-32-16-6-8-35(5)9-7-16)24(36)21-17(19)10-14-11-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37/h12,14,16,18,20,22-23,26,32,36,38,42H,6-11,13H2,1-5H3,(H2,31,41)/t14-,18-,20?,22?,23?,26?,30-/m1/s1.

What are the key properties of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 585.70 g/mol, XLogP of -1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91446485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).