1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C30H41N7O4 — CID 175334913

About 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 175334913) has the molecular formula C30H41N7O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 175334913
• Molecular Formula: C30H41N7O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.32
• IUPAC Name: 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)N3CCC(N4CCc5ccccc5C4)C(O)C3)nc(C3CNCCO3)n2)CC1
• InChI: InChI=1S/C30H41N7O4/c1-20(38)35-12-7-23(8-13-35)32-28-16-24(33-29(34-28)27-17-31-10-15-41-27)30(40)37-14-9-25(26(39)19-37)36-11-6-21-4-2-3-5-22(21)18-36/h2-5,16,23,25-27,31,39H,6-15,17-19H2,1H3,(H,32,33,34)
• InChIKey: CGYBDFDFKNUUCJ-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 175334913) is 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cc(C(=O)N3CCC(N4CCc5ccccc5C4)C(O)C3)nc(C3CNCCO3)n2)CC1.

What is the InChIKey of 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is CGYBDFDFKNUUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O4/c1-20(38)35-12-7-23(8-13-35)32-28-16-24(33-29(34-28)27-17-31-10-15-41-27)30(40)37-14-9-25(26(39)19-37)36-11-6-21-4-2-3-5-22(21)18-36/h2-5,16,23,25-27,31,39H,6-15,17-19H2,1H3,(H,32,33,34).

What are the key properties of 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 563.70 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 175334913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).