6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

C30H39N7O5 — CID 166672358

About 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (PubChem CID 166672358) has the molecular formula C30H39N7O5 and a molecular weight of 577.69 g/mol. Its IUPAC name is 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• PubChem CID: 166672358
• Molecular Formula: C30H39N7O5
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.30
• IUPAC Name: 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)ncn2)CC1C
• InChI: InChI=1S/C30H39N7O5/c1-19-10-24(7-9-37(19)21(3)38)35-29-12-27(32-17-33-29)30(40)31-13-25(39)15-36-8-6-22-11-26(5-4-23(22)14-36)41-16-28-20(2)34-18-42-28/h4-5,11-12,17-19,24-25,39H,6-10,13-16H2,1-3H3,(H,31,40)(H,32,33,35)
• InChIKey: UCGZCJSQIAWBJD-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 145.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (CID 166672358) is 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)ncn2)CC1C.

What is the InChIKey of 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The InChIKey is UCGZCJSQIAWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O5/c1-19-10-24(7-9-37(19)21(3)38)35-29-12-27(32-17-33-29)30(40)31-13-25(39)15-36-8-6-22-11-26(5-4-23(22)14-36)41-16-28-20(2)34-18-42-28/h4-5,11-12,17-19,24-25,39H,6-10,13-16H2,1-3H3,(H,31,40)(H,32,33,35).

What are the key properties of 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetyl-2-methylpiperidin-4-yl)amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166672358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).