(6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide

C16H25N5O2 — CID 124992362

About (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide

(6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide (PubChem CID 124992362) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide
• PubChem CID: 124992362
• Molecular Formula: C16H25N5O2
• Molecular Weight: 319.41 g/mol
• Exact Mass: 319.20
• IUPAC Name: (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide
• SMILES: CN(CC(=O)N1CCN(C)C[C@H](C(N)=O)C1)Cc1cccnc1
• InChI: InChI=1S/C16H25N5O2/c1-19-6-7-21(11-14(10-19)16(17)23)15(22)12-20(2)9-13-4-3-5-18-8-13/h3-5,8,14H,6-7,9-12H2,1-2H3,(H2,17,23)/t14-/m0/s1
• InChIKey: PQAXYHYGHUGLHK-AWEZNQCLSA-N
• XLogP: -0.61
• TPSA: 82.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.41
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide?

The IUPAC name of (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide (CID 124992362) is (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide.

What is the SMILES notation for (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide?

The canonical SMILES for (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide is CN(CC(=O)N1CCN(C)C[C@H](C(N)=O)C1)Cc1cccnc1.

What is the InChIKey of (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide?

The InChIKey is PQAXYHYGHUGLHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-19-6-7-21(11-14(10-19)16(17)23)15(22)12-20(2)9-13-4-3-5-18-8-13/h3-5,8,14H,6-7,9-12H2,1-2H3,(H2,17,23)/t14-/m0/s1.

What are the key properties of (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide?

(6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide has a molecular weight of 319.41 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124992362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).