N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide

C30H40N4O3 — CID 157498467

About N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide

N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide (PubChem CID 157498467) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide
• PubChem CID: 157498467
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide
• SMILES: CC(=O)N[C@@H]1CCC[C@H]1C(C)(c1ccccc1)C1CCN(CC2CN(c3ccc([N+](=O)[O-])cc3)C2)CC1
• InChI: InChI=1S/C30H40N4O3/c1-22(35)31-29-10-6-9-28(29)30(2,24-7-4-3-5-8-24)25-15-17-32(18-16-25)19-23-20-33(21-23)26-11-13-27(14-12-26)34(36)37/h3-5,7-8,11-14,23,25,28-29H,6,9-10,15-21H2,1-2H3,(H,31,35)/t28-,29-,30?/m1/s1
• InChIKey: GLSZYYYZTYQDOC-HPSQJEMFSA-N
• XLogP: 5.01
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide?

The IUPAC name of N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide (CID 157498467) is N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide.

What is the SMILES notation for N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide?

The canonical SMILES for N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide is CC(=O)N[C@@H]1CCC[C@H]1C(C)(c1ccccc1)C1CCN(CC2CN(c3ccc([N+](=O)[O-])cc3)C2)CC1.

What is the InChIKey of N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide?

The InChIKey is GLSZYYYZTYQDOC-HPSQJEMFSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-22(35)31-29-10-6-9-28(29)30(2,24-7-4-3-5-8-24)25-15-17-32(18-16-25)19-23-20-33(21-23)26-11-13-27(14-12-26)34(36)37/h3-5,7-8,11-14,23,25,28-29H,6,9-10,15-21H2,1-2H3,(H,31,35)/t28-,29-,30?/m1/s1.

What are the key properties of N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide?

N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide has a molecular weight of 504.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[1-[1-[[1-(4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl]acetamide is sourced from PubChem (CID 157498467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).