5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H32N2O3 — CID 90038574

About 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 90038574) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 90038574
• Molecular Formula: C26H32N2O3
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.24
• IUPAC Name: 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CN(C(=O)C1Cc2c(cccc2C(C)(C)C)CN1C(=O)O)[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C26H32N2O3/c1-26(2,3)21-13-7-11-18-16-28(25(30)31)23(15-20(18)21)24(29)27(4)22-14-8-10-17-9-5-6-12-19(17)22/h5-7,9,11-13,22-23H,8,10,14-16H2,1-4H3,(H,30,31)/t22-,23?/m1/s1
• InChIKey: RWVVUQJWXMMRCU-WTQRLHSKSA-N
• XLogP: 4.92
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 90038574) is 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CN(C(=O)C1Cc2c(cccc2C(C)(C)C)CN1C(=O)O)[C@@H]1CCCc2ccccc21.

What is the InChIKey of 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is RWVVUQJWXMMRCU-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-26(2,3)21-13-7-11-18-16-28(25(30)31)23(15-20(18)21)24(29)27(4)22-14-8-10-17-9-5-6-12-19(17)22/h5-7,9,11-13,22-23H,8,10,14-16H2,1-4H3,(H,30,31)/t22-,23?/m1/s1.

What are the key properties of 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 420.55 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 90038574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).