6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide

C28H32N2O3 — CID 57120988

About 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide

6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide (PubChem CID 57120988) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide.

Molecular Properties

• Compound Name: 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide
• PubChem CID: 57120988
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2
• InChI: InChI=1S/C28H32N2O3/c29-28(32)23-15-14-22-10-7-11-25(17-24(22)16-23)30(18-21-8-3-1-4-9-21)19-26(31)20-33-27-12-5-2-6-13-27/h1-6,8-9,12-16,25-26,31H,7,10-11,17-20H2,(H2,29,32)/t25?,26-/m0/s1
• InChIKey: LSMGKEGSLDAHMI-AMVUTOCUSA-N
• XLogP: 3.97
• TPSA: 75.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide?

The IUPAC name of 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide (CID 57120988) is 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide.

What is the SMILES notation for 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide?

The canonical SMILES for 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide is NC(=O)c1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2.

What is the InChIKey of 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide?

The InChIKey is LSMGKEGSLDAHMI-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H32N2O3/c29-28(32)23-15-14-22-10-7-11-25(17-24(22)16-23)30(18-21-8-3-1-4-9-21)19-26(31)20-33-27-12-5-2-6-13-27/h1-6,8-9,12-16,25-26,31H,7,10-11,17-20H2,(H2,29,32)/t25?,26-/m0/s1.

What are the key properties of 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide?

6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 57120988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).