1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one

C26H37ClN4O4 — CID 110079268

About 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 110079268) has the molecular formula C26H37ClN4O4 and a molecular weight of 505.06 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
• PubChem CID: 110079268
• Molecular Formula: C26H37ClN4O4
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.25
• IUPAC Name: 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
• SMILES: CN1CCN(C(=O)C[C@H]2CN(C(=O)CN3CCCCCC3=O)CC[C@@H]2Oc2cccc(Cl)c2)CC1
• InChI: InChI=1S/C26H37ClN4O4/c1-28-12-14-29(15-13-28)25(33)16-20-18-31(26(34)19-30-10-4-2-3-8-24(30)32)11-9-23(20)35-22-7-5-6-21(27)17-22/h5-7,17,20,23H,2-4,8-16,18-19H2,1H3/t20-,23-/m0/s1
• InChIKey: ZPXCVKCOSKKOAN-REWPJTCUSA-N
• XLogP: 2.50
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?

The IUPAC name of 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (CID 110079268) is 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.

What is the SMILES notation for 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?

The canonical SMILES for 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is CN1CCN(C(=O)C[C@H]2CN(C(=O)CN3CCCCCC3=O)CC[C@@H]2Oc2cccc(Cl)c2)CC1.

What is the InChIKey of 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?

The InChIKey is ZPXCVKCOSKKOAN-REWPJTCUSA-N. The full InChI is InChI=1S/C26H37ClN4O4/c1-28-12-14-29(15-13-28)25(33)16-20-18-31(26(34)19-30-10-4-2-3-8-24(30)32)11-9-23(20)35-22-7-5-6-21(27)17-22/h5-7,17,20,23H,2-4,8-16,18-19H2,1H3/t20-,23-/m0/s1.

What are the key properties of 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?

1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 505.06 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 110079268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).