6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide

C31H35N7O4 — CID 89357090

About 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide

6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 89357090) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 89357090
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: CC(O)c1cc2c(c(N3CCN(CC(C#N)(C#N)C#N)CC3)c1)OC(C(=O)Nc1ccc(N3CCOCC3)cc1)CC2
• InChI: InChI=1S/C31H35N7O4/c1-22(39)24-16-23-2-7-28(30(40)35-25-3-5-26(6-4-25)37-12-14-41-15-13-37)42-29(23)27(17-24)38-10-8-36(9-11-38)21-31(18-32,19-33)20-34/h3-6,16-17,22,28,39H,2,7-15,21H2,1H3,(H,35,40)
• InChIKey: PPAOUQKDQUHAAL-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 148.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 89357090) is 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide is CC(O)c1cc2c(c(N3CCN(CC(C#N)(C#N)C#N)CC3)c1)OC(C(=O)Nc1ccc(N3CCOCC3)cc1)CC2.

What is the InChIKey of 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is PPAOUQKDQUHAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-22(39)24-16-23-2-7-28(30(40)35-25-3-5-26(6-4-25)37-12-14-41-15-13-37)42-29(23)27(17-24)38-10-8-36(9-11-38)21-31(18-32,19-33)20-34/h3-6,16-17,22,28,39H,2,7-15,21H2,1H3,(H,35,40).

What are the key properties of 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide?

6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 89357090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).