(3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H27N3O2 — CID 55926915

About (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55926915) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55926915
• Molecular Formula: C22H27N3O2
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.21
• IUPAC Name: (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)C(NC(=O)CN1Cc2ccccc2C[C@H]1C(N)=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-15(2)21(16-8-4-3-5-9-16)24-20(26)14-25-13-18-11-7-6-10-17(18)12-19(25)22(23)27/h3-11,15,19,21H,12-14H2,1-2H3,(H2,23,27)(H,24,26)/t19-,21?/m0/s1
• InChIKey: CYVXIIQHBJOHNS-ZQRQZVKFSA-N
• XLogP: 2.41
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55926915) is (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)C(NC(=O)CN1Cc2ccccc2C[C@H]1C(N)=O)c1ccccc1.

What is the InChIKey of (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is CYVXIIQHBJOHNS-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15(2)21(16-8-4-3-5-9-16)24-20(26)14-25-13-18-11-7-6-10-17(18)12-19(25)22(23)27/h3-11,15,19,21H,12-14H2,1-2H3,(H2,23,27)(H,24,26)/t19-,21?/m0/s1.

What are the key properties of (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55926915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).