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

C35H41N3O7 — CID 70893416

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 70893416) has the molecular formula C35H41N3O7 and a molecular weight of 615.73 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 70893416
• Molecular Formula: C35H41N3O7
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.29
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCc1ccc(CN2CCCCC2)cc1-c1ccc(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/C35H41N3O7/c1-4-19-9-8-18(17-38-12-6-5-7-13-38)14-22(19)21-10-11-25(39)27-23(21)15-20-16-24-29(37(2)3)31(41)28(34(36)44)33(43)35(24,45)32(42)26(20)30(27)40/h8-11,14,20,24,29,39-40,43,45H,4-7,12-13,15-17H2,1-3H3,(H2,36,44)/t20-,24-,29-,35-/m0/s1
• InChIKey: OIXNIYBKJGOFFL-FKNMSDFHSA-N
• XLogP: 3.18
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	3.18
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,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 70893416) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1ccc(CN2CCCCC2)cc1-c1ccc(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,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is OIXNIYBKJGOFFL-FKNMSDFHSA-N. The full InChI is InChI=1S/C35H41N3O7/c1-4-19-9-8-18(17-38-12-6-5-7-13-38)14-22(19)21-10-11-25(39)27-23(21)15-20-16-24-29(37(2)3)31(41)28(34(36)44)33(43)35(24,45)32(42)26(20)30(27)40/h8-11,14,20,24,29,39-40,43,45H,4-7,12-13,15-17H2,1-3H3,(H2,36,44)/t20-,24-,29-,35-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 615.73 g/mol, XLogP of 3.18, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 70893416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).