(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C30H30Cl2N4O5 — CID 59478851

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478851) has the molecular formula C30H30Cl2N4O5 and a molecular weight of 597.50 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478851
• Molecular Formula: C30H30Cl2N4O5
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.16
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(CO)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H30Cl2N4O5/c31-18-12-13-22(23(32)15-18)28-27(29(39)35-41-17-19-7-5-6-14-33-19)20-8-1-2-9-21(20)30(40)36(28)25-11-4-3-10-24(25)34-26(38)16-37/h1-2,5-9,12-15,24-25,27-28,37H,3-4,10-11,16-17H2,(H,34,38)(H,35,39)/t24-,25-,27+,28-/m0/s1
• InChIKey: WPNGTDDIBJARMS-KWNVVKLJSA-N
• XLogP: 4.34
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	4.34
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 (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478851) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is O=C(CO)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is WPNGTDDIBJARMS-KWNVVKLJSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5/c31-18-12-13-22(23(32)15-18)28-27(29(39)35-41-17-19-7-5-6-14-33-19)20-8-1-2-9-21(20)30(40)36(28)25-11-4-3-10-24(25)34-26(38)16-37/h1-2,5-9,12-15,24-25,27-28,37H,3-4,10-11,16-17H2,(H,34,38)(H,35,39)/t24-,25-,27+,28-/m0/s1.

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

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 597.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).