(4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H40N4O7 — CID 71243292

About (4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 71243292) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-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)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 71243292
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: (4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CN2CCC3(CC2)CC3)c(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/C31H40N4O7/c1-33(2)19-13-16(14-35-9-7-30(5-6-30)8-10-35)24(36)21-17(19)11-15-12-18-23(34(3)4)26(38)22(29(32)41)28(40)31(18,42)27(39)20(15)25(21)37/h13,15,18,23,36-37,40,42H,5-12,14H2,1-4H3,(H2,32,41)/t15-,18-,23-,31-/m0/s1
• InChIKey: NXRLHIXEBVLPOM-AIZPGUGSSA-N
• XLogP: 1.41
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-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)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 71243292) is (4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-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)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-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)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CN2CCC3(CC2)CC3)c(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)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NXRLHIXEBVLPOM-AIZPGUGSSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-33(2)19-13-16(14-35-9-7-30(5-6-30)8-10-35)24(36)21-17(19)11-15-12-18-23(34(3)4)26(38)22(29(32)41)28(40)31(18,42)27(39)20(15)25(21)37/h13,15,18,23,36-37,40,42H,5-12,14H2,1-4H3,(H2,32,41)/t15-,18-,23-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 580.68 g/mol, XLogP of 1.41, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 71243292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).