(4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C31H27Cl2N3O5 — CID 118358226

About (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118358226) has the molecular formula C31H27Cl2N3O5 and a molecular weight of 592.48 g/mol. Its IUPAC name is (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 118358226
• Molecular Formula: C31H27Cl2N3O5
• Molecular Weight: 592.48 g/mol
• Exact Mass: 591.13
• IUPAC Name: (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NOCc1ccccn1)[C@H]1c2ccccc2C(=O)N([C@H](CO)[C@H](O)c2ccccc2)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H27Cl2N3O5/c32-20-13-14-24(25(33)16-20)28-27(30(39)35-41-18-21-10-6-7-15-34-21)22-11-4-5-12-23(22)31(40)36(28)26(17-37)29(38)19-8-2-1-3-9-19/h1-16,26-29,37-38H,17-18H2,(H,35,39)/t26-,27+,28?,29-/m1/s1
• InChIKey: FWSRRTCUMKMNOJ-WAAVWZAJSA-N
• XLogP: 5.01
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 118358226) is (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NOCc1ccccn1)[C@H]1c2ccccc2C(=O)N([C@H](CO)[C@H](O)c2ccccc2)C1c1ccc(Cl)cc1Cl.

What is the InChIKey of (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is FWSRRTCUMKMNOJ-WAAVWZAJSA-N. The full InChI is InChI=1S/C31H27Cl2N3O5/c32-20-13-14-24(25(33)16-20)28-27(30(39)35-41-18-21-10-6-7-15-34-21)22-11-4-5-12-23(22)31(40)36(28)26(17-37)29(38)19-8-2-1-3-9-19/h1-16,26-29,37-38H,17-18H2,(H,35,39)/t26-,27+,28?,29-/m1/s1.

What are the key properties of (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

(4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 592.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118358226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).