(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C29H29Cl2N3O5 — CID 59479113

About (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59479113) has the molecular formula C29H29Cl2N3O5 and a molecular weight of 570.47 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59479113
• Molecular Formula: C29H29Cl2N3O5
• Molecular Weight: 570.47 g/mol
• Exact Mass: 569.15
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc2c(c1)[C@@H](C(=O)NOCc1ccccn1)[C@H](c1ccc(Cl)cc1Cl)N(C1CCC(O)CC1)C2=O
• InChI: InChI=1S/C29H29Cl2N3O5/c1-38-21-10-12-22-24(15-21)26(28(36)33-39-16-18-4-2-3-13-32-18)27(23-11-5-17(30)14-25(23)31)34(29(22)37)19-6-8-20(35)9-7-19/h2-5,10-15,19-20,26-27,35H,6-9,16H2,1H3,(H,33,36)/t19?,20?,26-,27+/m1/s1
• InChIKey: DULGVJKBZMKZPC-RMRBTGNSSA-N
• XLogP: 5.23
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 59479113) is (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc2c(c1)[C@@H](C(=O)NOCc1ccccn1)[C@H](c1ccc(Cl)cc1Cl)N(C1CCC(O)CC1)C2=O.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is DULGVJKBZMKZPC-RMRBTGNSSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5/c1-38-21-10-12-22-24(15-21)26(28(36)33-39-16-18-4-2-3-13-32-18)27(23-11-5-17(30)14-25(23)31)34(29(22)37)19-6-8-20(35)9-7-19/h2-5,10-15,19-20,26-27,35H,6-9,16H2,1H3,(H,33,36)/t19?,20?,26-,27+/m1/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 570.47 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-6-methoxy-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59479113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).