N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide

C22H33N5O3 — CID 42423347

About N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide

N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide (PubChem CID 42423347) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
• PubChem CID: 42423347
• Molecular Formula: C22H33N5O3
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.26
• IUPAC Name: N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
• SMILES: CCOc1cc(CN2CCc3nnc([C@@H](NC(=O)CC)C(C)C)n3CC2)ccc1O
• InChI: InChI=1S/C22H33N5O3/c1-5-20(29)23-21(15(3)4)22-25-24-19-9-10-26(11-12-27(19)22)14-16-7-8-17(28)18(13-16)30-6-2/h7-8,13,15,21,28H,5-6,9-12,14H2,1-4H3,(H,23,29)/t21-/m0/s1
• InChIKey: LYXSJNIWOLJDMQ-NRFANRHFSA-N
• XLogP: 2.66
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?

The IUPAC name of N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide (CID 42423347) is N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide.

What is the SMILES notation for N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?

The canonical SMILES for N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide is CCOc1cc(CN2CCc3nnc([C@@H](NC(=O)CC)C(C)C)n3CC2)ccc1O.

What is the InChIKey of N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?

The InChIKey is LYXSJNIWOLJDMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-20(29)23-21(15(3)4)22-25-24-19-9-10-26(11-12-27(19)22)14-16-7-8-17(28)18(13-16)30-6-2/h7-8,13,15,21,28H,5-6,9-12,14H2,1-4H3,(H,23,29)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?

N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide has a molecular weight of 415.54 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide is sourced from PubChem (CID 42423347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).