2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

C32H40N6O5 — CID 166672407

About 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 166672407) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 166672407
• Molecular Formula: C32H40N6O5
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.31
• IUPAC Name: 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1ccnc(NC3CCN(C(=O)C4CC4)CC3)c1)C2
• InChI: InChI=1S/C32H40N6O5/c1-21-28-9-11-37(17-24(28)4-5-29(21)42-19-27-16-33-20-43-27)18-26(39)15-35-31(40)23-6-10-34-30(14-23)36-25-7-12-38(13-8-25)32(41)22-2-3-22/h4-6,10,14,16,20,22,25-26,39H,2-3,7-9,11-13,15,17-19H2,1H3,(H,34,36)(H,35,40)
• InChIKey: NHNRMFSZTFVAGP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The IUPAC name of 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 166672407) is 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is Cc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1ccnc(NC3CCN(C(=O)C4CC4)CC3)c1)C2.

What is the InChIKey of 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The InChIKey is NHNRMFSZTFVAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-21-28-9-11-37(17-24(28)4-5-29(21)42-19-27-16-33-20-43-27)18-26(39)15-35-31(40)23-6-10-34-30(14-23)36-25-7-12-38(13-8-25)32(41)22-2-3-22/h4-6,10,14,16,20,22,25-26,39H,2-3,7-9,11-13,15,17-19H2,1H3,(H,34,36)(H,35,40).

What are the key properties of 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 166672407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).