(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C29H24N4O5 — CID 170646903

About (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 170646903) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
• PubChem CID: 170646903
• Molecular Formula: C29H24N4O5
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.17
• IUPAC Name: (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
• SMILES: COc1c(-c2nc3ccccc3o2)nc(N2CCc3cc(C(=O)O)ccc3[C@@H]2c2ccccc2)n(C)c1=O
• InChI: InChI=1S/C29H24N4O5/c1-32-27(34)25(37-2)23(26-30-21-10-6-7-11-22(21)38-26)31-29(32)33-15-14-18-16-19(28(35)36)12-13-20(18)24(33)17-8-4-3-5-9-17/h3-13,16,24H,14-15H2,1-2H3,(H,35,36)/t24-/m0/s1
• InChIKey: AAQQBLYNTIKMIC-DEOSSOPVSA-N
• XLogP: 4.45
• TPSA: 110.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The IUPAC name of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 170646903) is (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

What is the SMILES notation for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The canonical SMILES for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is COc1c(-c2nc3ccccc3o2)nc(N2CCc3cc(C(=O)O)ccc3[C@@H]2c2ccccc2)n(C)c1=O.

What is the InChIKey of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The InChIKey is AAQQBLYNTIKMIC-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-32-27(34)25(37-2)23(26-30-21-10-6-7-11-22(21)38-26)31-29(32)33-15-14-18-16-19(28(35)36)12-13-20(18)24(33)17-8-4-3-5-9-17/h3-13,16,24H,14-15H2,1-2H3,(H,35,36)/t24-/m0/s1.

What are the key properties of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 508.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 170646903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).