N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide

C28H30N6O4 — CID 162458542

About N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide

N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide (PubChem CID 162458542) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide
• PubChem CID: 162458542
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide
• SMILES: Cc1ncoc1COc1ccc2c(c1)CCN(CC(O)CNC(=O)c1ccnc(Nc3cccnc3)c1)C2
• InChI: InChI=1S/C28H30N6O4/c1-19-26(38-18-32-19)17-37-25-5-4-22-15-34(10-7-20(22)11-25)16-24(35)14-31-28(36)21-6-9-30-27(12-21)33-23-3-2-8-29-13-23/h2-6,8-9,11-13,18,24,35H,7,10,14-17H2,1H3,(H,30,33)(H,31,36)
• InChIKey: BLVVPESERXTRCS-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 125.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide (CID 162458542) is N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide.

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

The canonical SMILES for N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide is Cc1ncoc1COc1ccc2c(c1)CCN(CC(O)CNC(=O)c1ccnc(Nc3cccnc3)c1)C2.

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

The InChIKey is BLVVPESERXTRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-19-26(38-18-32-19)17-37-25-5-4-22-15-34(10-7-20(22)11-25)16-24(35)14-31-28(36)21-6-9-30-27(12-21)33-23-3-2-8-29-13-23/h2-6,8-9,11-13,18,24,35H,7,10,14-17H2,1H3,(H,30,33)(H,31,36).

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

N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(pyridin-3-ylamino)pyridine-4-carboxamide is sourced from PubChem (CID 162458542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).