(2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide

C29H38Cl2N4O2 — CID 166750704

About (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide

(2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide (PubChem CID 166750704) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide
• PubChem CID: 166750704
• Molecular Formula: C29H38Cl2N4O2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 544.24
• IUPAC Name: (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide
• SMILES: C=C(c1ccc(N2CCC(CCCN(C)C(=O)[C@@]3(c4cccc(Cl)c4)CCCO3)CC2)nc1Cl)N(C)C
• InChI: InChI=1S/C29H38Cl2N4O2/c1-21(33(2)3)25-11-12-26(32-27(25)31)35-17-13-22(14-18-35)8-6-16-34(4)28(36)29(15-7-19-37-29)23-9-5-10-24(30)20-23/h5,9-12,20,22H,1,6-8,13-19H2,2-4H3/t29-/m0/s1
• InChIKey: KJYXWQDEOIIQNS-LJAQVGFWSA-N
• XLogP: 6.08
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide?

The IUPAC name of (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide (CID 166750704) is (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide is C=C(c1ccc(N2CCC(CCCN(C)C(=O)[C@@]3(c4cccc(Cl)c4)CCCO3)CC2)nc1Cl)N(C)C.

What is the InChIKey of (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide?

The InChIKey is KJYXWQDEOIIQNS-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H38Cl2N4O2/c1-21(33(2)3)25-11-12-26(32-27(25)31)35-17-13-22(14-18-35)8-6-16-34(4)28(36)29(15-7-19-37-29)23-9-5-10-24(30)20-23/h5,9-12,20,22H,1,6-8,13-19H2,2-4H3/t29-/m0/s1.

What are the key properties of (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide?

(2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[1-[6-chloro-5-[1-(dimethylamino)ethenyl]-2-pyridinyl]piperidin-4-yl]propyl]-2-(3-chlorophenyl)-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 166750704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).