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

C32H40N4O7 — CID 90952846

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

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90952846) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 90952846
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)Cc1cccc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]4C[C@H]2C3)c1
• InChI: InChI=1S/C32H40N4O7/c1-34(2)14-15-8-7-9-16(10-15)18-13-21(35(3)4)19-11-17-12-20-25(36(5)6)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(18)37/h7-10,13,17,20,22,24-25,28,37,39,43H,11-12,14H2,1-6H3,(H2,33,42)/t17-,20-,22?,24?,25-,28?,32-/m1/s1
• InChIKey: RWQRBPVGHHHTBM-MOGVWXPNSA-N
• XLogP: 0.45
• TPSA: 164.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90952846) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)Cc1cccc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]4C[C@H]2C3)c1.

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

The InChIKey is RWQRBPVGHHHTBM-MOGVWXPNSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-34(2)14-15-8-7-9-16(10-15)18-13-21(35(3)4)19-11-17-12-20-25(36(5)6)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(18)37/h7-10,13,17,20,22,24-25,28,37,39,43H,11-12,14H2,1-6H3,(H2,33,42)/t17-,20-,22?,24?,25-,28?,32-/m1/s1.

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

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90952846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).