1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione

C29H40ClN5O5 — CID 174198515

About 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 174198515) has the molecular formula C29H40ClN5O5 and a molecular weight of 574.12 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 174198515
• Molecular Formula: C29H40ClN5O5
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.27
• IUPAC Name: 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(c2cc(OCC(=O)N3CCC(CN4CCN(C(=O)C5CCCCC5)CC4)CC3)ccc2Cl)C(=O)N1
• InChI: InChI=1S/C29H40ClN5O5/c30-24-7-6-23(18-25(24)35-13-10-26(36)31-29(35)39)40-20-27(37)33-11-8-21(9-12-33)19-32-14-16-34(17-15-32)28(38)22-4-2-1-3-5-22/h6-7,18,21-22H,1-5,8-17,19-20H2,(H,31,36,39)
• InChIKey: QDPDAXUNUYOYAJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione (CID 174198515) is 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cc(OCC(=O)N3CCC(CN4CCN(C(=O)C5CCCCC5)CC4)CC3)ccc2Cl)C(=O)N1.

What is the InChIKey of 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is QDPDAXUNUYOYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN5O5/c30-24-7-6-23(18-25(24)35-13-10-26(36)31-29(35)39)40-20-27(37)33-11-8-21(9-12-33)19-32-14-16-34(17-15-32)28(38)22-4-2-1-3-5-22/h6-7,18,21-22H,1-5,8-17,19-20H2,(H,31,36,39).

What are the key properties of 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione?

1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 574.12 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[2-[4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 174198515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).