methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate

C29H38Cl2N6O2 — CID 163972823

About methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate

methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate (PubChem CID 163972823) has the molecular formula C29H38Cl2N6O2 and a molecular weight of 573.57 g/mol. Its IUPAC name is methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate
• PubChem CID: 163972823
• Molecular Formula: C29H38Cl2N6O2
• Molecular Weight: 573.57 g/mol
• Exact Mass: 572.24
• IUPAC Name: methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate
• SMILES: CCC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(=O)OC)CC1
• InChI: InChI=1S/C29H38Cl2N6O2/c1-3-4-24-19-36(28-26(31)15-21(17-34-28)27-32-9-10-33-27)13-14-37(24)23-7-11-35(12-8-23)18-20-5-6-22(30)16-25(20)29(38)39-2/h5-6,15-17,23-24H,3-4,7-14,18-19H2,1-2H3,(H,32,33)/t24-/m0/s1
• InChIKey: SRNCSJDAOHWJDM-DEOSSOPVSA-N
• XLogP: 4.48
• TPSA: 73.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate?

The IUPAC name of methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate (CID 163972823) is methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate is CCC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(=O)OC)CC1.

What is the InChIKey of methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate?

The InChIKey is SRNCSJDAOHWJDM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H38Cl2N6O2/c1-3-4-24-19-36(28-26(31)15-21(17-34-28)27-32-9-10-33-27)13-14-37(24)23-7-11-35(12-8-23)18-20-5-6-22(30)16-25(20)29(38)39-2/h5-6,15-17,23-24H,3-4,7-14,18-19H2,1-2H3,(H,32,33)/t24-/m0/s1.

What are the key properties of methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate?

methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate has a molecular weight of 573.57 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 163972823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).