1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

C33H41N5O6 — CID 6686502

About 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6686502) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6686502
• Molecular Formula: C33H41N5O6
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.31
• IUPAC Name: 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)O2)cc1
• InChI: InChI=1S/C33H41N5O6/c1-3-34-33(40)35-20-24-4-10-27(11-5-24)32-43-30(23(2)31(44-32)26-8-6-25(22-39)7-9-26)21-36-16-18-37(19-17-36)28-12-14-29(15-13-28)38(41)42/h4-15,23,30-32,39H,3,16-22H2,1-2H3,(H2,34,35,40)/t23-,30+,31?,32+/m0/s1
• InChIKey: QUNWDPUTCCFTEM-CBNIBAFZSA-N
• XLogP: 4.52
• TPSA: 129.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6686502) is 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)O2)cc1.

What is the InChIKey of 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is QUNWDPUTCCFTEM-CBNIBAFZSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-3-34-33(40)35-20-24-4-10-27(11-5-24)32-43-30(23(2)31(44-32)26-8-6-25(22-39)7-9-26)21-36-16-18-37(19-17-36)28-12-14-29(15-13-28)38(41)42/h4-15,23,30-32,39H,3,16-22H2,1-2H3,(H2,34,35,40)/t23-,30+,31?,32+/m0/s1.

What are the key properties of 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 603.72 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6686502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).