(4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H41N3O7 — CID 67522906

About (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67522906) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67522906
• Molecular Formula: C31H41N3O7
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)c1cc(CN2C(C)CCC2C)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H41N3O7/c1-13(2)18-10-17(12-34-14(3)7-8-15(34)4)25(35)22-19(18)9-16-11-20-24(33(5)6)27(37)23(30(32)40)29(39)31(20,41)28(38)21(16)26(22)36/h10,13-16,20,24,35-36,39,41H,7-9,11-12H2,1-6H3,(H2,32,40)/t14?,15?,16-,20-,24?,31-/m0/s1
• InChIKey: RFYOQPPHGPJWRP-VOXOOSJSSA-N
• XLogP: 2.46
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67522906) is (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1cc(CN2C(C)CCC2C)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is RFYOQPPHGPJWRP-VOXOOSJSSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-13(2)18-10-17(12-34-14(3)7-8-15(34)4)25(35)22-19(18)9-16-11-20-24(33(5)6)27(37)23(30(32)40)29(39)31(20,41)28(38)21(16)26(22)36/h10,13-16,20,24,35-36,39,41H,7-9,11-12H2,1-6H3,(H2,32,40)/t14?,15?,16-,20-,24?,31-/m0/s1.

What are the key properties of (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 567.68 g/mol, XLogP of 2.46, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67522906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).