1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one

C24H33N5O2 — CID 171150576

About 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one

1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 171150576) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 171150576
• Molecular Formula: C24H33N5O2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.26
• IUPAC Name: 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one
• SMILES: CN1CCCN(C[C@@H]2OCCN(C(=O)C=Cc3ccccc3)[C@H]2c2cnn(C)c2)CC1
• InChI: InChI=1S/C24H33N5O2/c1-26-11-6-12-28(14-13-26)19-22-24(21-17-25-27(2)18-21)29(15-16-31-22)23(30)10-9-20-7-4-3-5-8-20/h3-5,7-10,17-18,22,24H,6,11-16,19H2,1-2H3/t22-,24-/m0/s1
• InChIKey: UYMNTTCBJNLXPE-UPVQGACJSA-N
• XLogP: 2.04
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one (CID 171150576) is 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one is CN1CCCN(C[C@@H]2OCCN(C(=O)C=Cc3ccccc3)[C@H]2c2cnn(C)c2)CC1.

What is the InChIKey of 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one?

The InChIKey is UYMNTTCBJNLXPE-UPVQGACJSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-26-11-6-12-28(14-13-26)19-22-24(21-17-25-27(2)18-21)29(15-16-31-22)23(30)10-9-20-7-4-3-5-8-20/h3-5,7-10,17-18,22,24H,6,11-16,19H2,1-2H3/t22-,24-/m0/s1.

What are the key properties of 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one?

1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 423.56 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171150576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).