N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide

C21H22N4O — CID 24990354

About N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide

N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide (PubChem CID 24990354) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide
• PubChem CID: 24990354
• Molecular Formula: C21H22N4O
• Molecular Weight: 346.43 g/mol
• Exact Mass: 346.18
• IUPAC Name: N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide
• SMILES: NC[C@H](Cc1ccccc1)NC(=O)c1cc2c([nH]1)-c1ccncc1CC2
• InChI: InChI=1S/C21H22N4O/c22-12-17(10-14-4-2-1-3-5-14)24-21(26)19-11-15-6-7-16-13-23-9-8-18(16)20(15)25-19/h1-5,8-9,11,13,17,25H,6-7,10,12,22H2,(H,24,26)/t17-/m0/s1
• InChIKey: HDVKSZYXDFUXQV-KRWDZBQOSA-N
• XLogP: 2.48
• TPSA: 83.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.43
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide (CID 24990354) is N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide is NC[C@H](Cc1ccccc1)NC(=O)c1cc2c([nH]1)-c1ccncc1CC2.

What is the InChIKey of N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide?

The InChIKey is HDVKSZYXDFUXQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O/c22-12-17(10-14-4-2-1-3-5-14)24-21(26)19-11-15-6-7-16-13-23-9-8-18(16)20(15)25-19/h1-5,8-9,11,13,17,25H,6-7,10,12,22H2,(H,24,26)/t17-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide?

N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide is sourced from PubChem (CID 24990354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).