(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H29ClN2O4 — CID 139511315

About (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 139511315) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 139511315
• Molecular Formula: C29H29ClN2O4
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.18
• IUPAC Name: (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(C(C)(C)C)c(Cl)c2)[C@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H29ClN2O4/c1-29(2,3)21-11-10-18(16-22(21)30)32-26(17-9-12-23-24(15-17)36-14-13-35-23)25(27(33)31-4)19-7-5-6-8-20(19)28(32)34/h5-12,15-16,25-26H,13-14H2,1-4H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: JSXXELBWYHRGEZ-FTJBHMTQSA-N
• XLogP: 5.64
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 139511315) is (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(C(C)(C)C)c(Cl)c2)[C@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is JSXXELBWYHRGEZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-29(2,3)21-11-10-18(16-22(21)30)32-26(17-9-12-23-24(15-17)36-14-13-35-23)25(27(33)31-4)19-7-5-6-8-20(19)28(32)34/h5-12,15-16,25-26H,13-14H2,1-4H3,(H,31,33)/t25-,26+/m1/s1.

What are the key properties of (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 505.01 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 139511315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).