(4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H33N3O7 — CID 137475573

About (4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475573) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is (4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137475573
• Molecular Formula: C26H33N3O7
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.23
• IUPAC Name: (4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)CCCc1ccc(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)C1=C2O
• InChI: InChI=1S/C26H33N3O7/c1-28(2)9-5-6-12-7-8-16(30)18-14(12)10-13-11-15-20(29(3)4)22(32)19(25(27)35)24(34)26(15,36)23(33)17(13)21(18)31/h7-8,13,15,20,30-31,34,36H,5-6,9-11H2,1-4H3,(H2,27,35)/t13-,15-,20+,26-/m1/s1
• InChIKey: CWMQTBXHVRHUMA-LYVKNTSOSA-N
• XLogP: 0.46
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475573) is (4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CCCc1ccc(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)C1=C2O.

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

The InChIKey is CWMQTBXHVRHUMA-LYVKNTSOSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-28(2)9-5-6-12-7-8-16(30)18-14(12)10-13-11-15-20(29(3)4)22(32)19(25(27)35)24(34)26(15,36)23(33)17(13)21(18)31/h7-8,13,15,20,30-31,34,36H,5-6,9-11H2,1-4H3,(H2,27,35)/t13-,15-,20+,26-/m1/s1.

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

(4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 499.56 g/mol, XLogP of 0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).