(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C29H29ClN2O4 — CID 151926349

About (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 151926349) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 151926349
• Molecular Formula: C29H29ClN2O4
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.18
• IUPAC Name: (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: CN1CCOc2ccc([C@@H]3[C@@H](C(=O)O)c4ccccc4C(=O)N3c3ccc(C(C)(C)C)c(Cl)c3)cc21
• InChI: InChI=1S/C29H29ClN2O4/c1-29(2,3)21-11-10-18(16-22(21)30)32-26(17-9-12-24-23(15-17)31(4)13-14-36-24)25(28(34)35)19-7-5-6-8-20(19)27(32)33/h5-12,15-16,25-26H,13-14H2,1-4H3,(H,34,35)/t25-,26+/m0/s1
• InChIKey: SXVIRVBIRDPDES-IZZNHLLZSA-N
• XLogP: 6.04
• TPSA: 70.08 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	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 151926349) is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

What is the SMILES notation for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The canonical SMILES for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1CCOc2ccc([C@@H]3[C@@H](C(=O)O)c4ccccc4C(=O)N3c3ccc(C(C)(C)C)c(Cl)c3)cc21.

What is the InChIKey of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The InChIKey is SXVIRVBIRDPDES-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-29(2,3)21-11-10-18(16-22(21)30)32-26(17-9-12-24-23(15-17)31(4)13-14-36-24)25(28(34)35)19-7-5-6-8-20(19)27(32)33/h5-12,15-16,25-26H,13-14H2,1-4H3,(H,34,35)/t25-,26+/m0/s1.

What are the key properties of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 505.01 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 151926349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).