6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide

C35H36N6O5 — CID 90697421

About 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide

6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide (PubChem CID 90697421) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide
• PubChem CID: 90697421
• Molecular Formula: C35H36N6O5
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.27
• IUPAC Name: 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide
• SMILES: CC(=O)NCCNC1CCc2cc(Oc3cc(-c4cccc5c4CC(Oc4ccncc4C(N)=O)CC5)c(C(N)=O)cn3)ccc21
• InChI: InChI=1S/C35H36N6O5/c1-20(42)39-13-14-40-31-10-6-22-15-23(8-9-25(22)31)46-33-17-28(29(19-41-33)34(36)43)26-4-2-3-21-5-7-24(16-27(21)26)45-32-11-12-38-18-30(32)35(37)44/h2-4,8-9,11-12,15,17-19,24,31,40H,5-7,10,13-14,16H2,1H3,(H2,36,43)(H2,37,44)(H,39,42)
• InChIKey: XJQSJFCQSILESL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 171.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide (CID 90697421) is 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide is CC(=O)NCCNC1CCc2cc(Oc3cc(-c4cccc5c4CC(Oc4ccncc4C(N)=O)CC5)c(C(N)=O)cn3)ccc21.

What is the InChIKey of 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide?

The InChIKey is XJQSJFCQSILESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5/c1-20(42)39-13-14-40-31-10-6-22-15-23(8-9-25(22)31)46-33-17-28(29(19-41-33)34(36)43)26-4-2-3-21-5-7-24(16-27(21)26)45-32-11-12-38-18-30(32)35(37)44/h2-4,8-9,11-12,15,17-19,24,31,40H,5-7,10,13-14,16H2,1H3,(H2,36,43)(H2,37,44)(H,39,42).

What are the key properties of 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide?

6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide has a molecular weight of 620.71 g/mol, XLogP of 3.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(2-acetamidoethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-4-[7-[(3-carbamoyl-4-pyridinyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 90697421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).