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

C31H35N5O7 — CID 91510348

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

(4R,4aR,5aS,12aR)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91510348) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-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)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91510348
• Molecular Formula: C31H35N5O7
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.25
• IUPAC Name: (4R,4aR,5aS,12aR)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NCc2ccc(C#N)cc2)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)C1C2=O
• InChI: InChI=1S/C31H35N5O7/c1-35(2)20-11-19(34-13-15-7-5-14(12-32)6-8-15)25(37)22-17(20)9-16-10-18-24(36(3)4)27(39)23(30(33)42)29(41)31(18,43)28(40)21(16)26(22)38/h5-8,11,16,18,21,23-24,27,34,37,39,43H,9-10,13H2,1-4H3,(H2,33,42)/t16-,18-,21?,23?,24-,27?,31-/m1/s1
• InChIKey: JIDJCDBGHVNVNQ-QIZHTKLMSA-N
• XLogP: 0.21
• TPSA: 197.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-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)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91510348) is (4R,4aR,5aS,12aR)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-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)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-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)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)c1cc(NCc2ccc(C#N)cc2)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)C1C2=O.

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

The InChIKey is JIDJCDBGHVNVNQ-QIZHTKLMSA-N. The full InChI is InChI=1S/C31H35N5O7/c1-35(2)20-11-19(34-13-15-7-5-14(12-32)6-8-15)25(37)22-17(20)9-16-10-18-24(36(3)4)27(39)23(30(33)42)29(41)31(18,43)28(40)21(16)26(22)38/h5-8,11,16,18,21,23-24,27,34,37,39,43H,9-10,13H2,1-4H3,(H2,33,42)/t16-,18-,21?,23?,24-,27?,31-/m1/s1.

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

(4R,4aR,5aS,12aR)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 0.21, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91510348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).