1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H31N5O7 — CID 177229171

About 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229171) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229171
• Molecular Formula: C28H31N5O7
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)c1cn(-c2ccc(O)c3c2CC2CC4C(=C(O)C2=C3O)C(O)=C(C(N)=O)C(=O)C4N2CCOCC2)nn1
• InChI: InChI=1S/C28H31N5O7/c1-12(2)16-11-33(31-30-16)17-3-4-18(34)20-14(17)9-13-10-15-21(25(36)19(13)24(20)35)26(37)22(28(29)39)27(38)23(15)32-5-7-40-8-6-32/h3-4,11-13,15,23,34-37H,5-10H2,1-2H3,(H2,29,39)
• InChIKey: FPHKQBWJJBKSEN-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 184.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229171) is 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1cn(-c2ccc(O)c3c2CC2CC4C(=C(O)C2=C3O)C(O)=C(C(N)=O)C(=O)C4N2CCOCC2)nn1.

What is the InChIKey of 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FPHKQBWJJBKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7/c1-12(2)16-11-33(31-30-16)17-3-4-18(34)20-14(17)9-13-10-15-21(25(36)19(13)24(20)35)26(37)22(28(29)39)27(38)23(15)32-5-7-40-8-6-32/h3-4,11-13,15,23,34-37H,5-10H2,1-2H3,(H2,29,39).

What are the key properties of 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 1.95, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).