ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

C29H29N3O4 — CID 29102870

About ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29102870) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 29102870
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)[C@@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@H]1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H29N3O4/c1-2-35-28(34)25-26(22-12-14-24(15-13-22)36-19-20-8-4-3-5-9-20)30-29(31-27(25)33)32-17-16-21-10-6-7-11-23(21)18-32/h3-15,25-26H,2,16-19H2,1H3,(H,30,31,33)/t25-,26-/m0/s1
• InChIKey: QCJSNZGQLVIIDL-UIOOFZCWSA-N
• XLogP: 4.03
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29102870) is ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@H]1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is QCJSNZGQLVIIDL-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-2-35-28(34)25-26(22-12-14-24(15-13-22)36-19-20-8-4-3-5-9-20)30-29(31-27(25)33)32-17-16-21-10-6-7-11-23(21)18-32/h3-15,25-26H,2,16-19H2,1H3,(H,30,31,33)/t25-,26-/m0/s1.

What are the key properties of ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29102870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).