ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate

C33H33ClN6O4 — CID 163269469

About ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate

ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 163269469) has the molecular formula C33H33ClN6O4 and a molecular weight of 613.12 g/mol. Its IUPAC name is ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 163269469
• Molecular Formula: C33H33ClN6O4
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.23
• IUPAC Name: ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1nc2n(c1N1CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C33H33ClN6O4/c1-2-43-32(41)30-31(38-17-18-39(25(20-38)14-15-35)33(42)44-22-23-8-4-3-5-9-23)40-19-16-37(21-28(40)36-30)27-13-7-11-24-10-6-12-26(34)29(24)27/h3-13,25H,2,14,16-22H2,1H3/t25-/m0/s1
• InChIKey: WRRWITBDQUGWTM-VWLOTQADSA-N
• XLogP: 5.63
• TPSA: 103.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate (CID 163269469) is ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate is CCOC(=O)c1nc2n(c1N1CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is WRRWITBDQUGWTM-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33ClN6O4/c1-2-43-32(41)30-31(38-17-18-39(25(20-38)14-15-35)33(42)44-22-23-8-4-3-5-9-23)40-19-16-37(21-28(40)36-30)27-13-7-11-24-10-6-12-26(34)29(24)27/h3-13,25H,2,14,16-22H2,1H3/t25-/m0/s1.

What are the key properties of ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate?

ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 613.12 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 163269469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).