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

C31H29ClN6O4 — CID 163269490

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

7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 163269490) has the molecular formula C31H29ClN6O4 and a molecular weight of 585.06 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
• PubChem CID: 163269490
• Molecular Formula: C31H29ClN6O4
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.19
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
• SMILES: N#CC[C@H]1CN(c2c(C(=O)O)nc3n2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H29ClN6O4/c32-24-10-4-8-22-9-5-11-25(27(22)24)35-14-17-38-26(19-35)34-28(30(39)40)29(38)36-15-16-37(23(18-36)12-13-33)31(41)42-20-21-6-2-1-3-7-21/h1-11,23H,12,14-20H2,(H,39,40)/t23-/m0/s1
• InChIKey: ZNUNRSURMNGAEY-QHCPKHFHSA-N
• XLogP: 5.15
• TPSA: 114.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid (CID 163269490) is 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid.

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

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid is N#CC[C@H]1CN(c2c(C(=O)O)nc3n2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1.

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

The InChIKey is ZNUNRSURMNGAEY-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29ClN6O4/c32-24-10-4-8-22-9-5-11-25(27(22)24)35-14-17-38-26(19-35)34-28(30(39)40)29(38)36-15-16-37(23(18-36)12-13-33)31(41)42-20-21-6-2-1-3-7-21/h1-11,23H,12,14-20H2,(H,39,40)/t23-/m0/s1.

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

7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 585.06 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 163269490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).