tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate

C28H37Cl2N7O3 — CID 11997828

About tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate

tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate (PubChem CID 11997828) has the molecular formula C28H37Cl2N7O3 and a molecular weight of 590.56 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate
• PubChem CID: 11997828
• Molecular Formula: C28H37Cl2N7O3
• Molecular Weight: 590.56 g/mol
• Exact Mass: 589.23
• IUPAC Name: tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate
• SMILES: CC[C@H]1CN(c2nc3[nH]c(=O)n(C(=O)OC(C)(C)C)c3nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H37Cl2N7O3/c1-5-20-17-35(14-15-36(20)21-10-12-34(13-11-21)16-18-6-8-19(29)9-7-18)24-22(30)31-25-23(32-24)33-26(38)37(25)27(39)40-28(2,3)4/h6-9,20-21H,5,10-17H2,1-4H3,(H,32,33,38)/t20-/m0/s1
• InChIKey: XIZMHZRORYBHEH-FQEVSTJZSA-N
• XLogP: 4.77
• TPSA: 99.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate?

The IUPAC name of tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate (CID 11997828) is tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate.

What is the SMILES notation for tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate?

The canonical SMILES for tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate is CC[C@H]1CN(c2nc3[nH]c(=O)n(C(=O)OC(C)(C)C)c3nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate?

The InChIKey is XIZMHZRORYBHEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37Cl2N7O3/c1-5-20-17-35(14-15-36(20)21-10-12-34(13-11-21)16-18-6-8-19(29)9-7-18)24-22(30)31-25-23(32-24)33-26(38)37(25)27(39)40-28(2,3)4/h6-9,20-21H,5,10-17H2,1-4H3,(H,32,33,38)/t20-/m0/s1.

What are the key properties of tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate?

tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate has a molecular weight of 590.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-oxo-1H-imidazo[4,5-b]pyrazine-3-carboxylate is sourced from PubChem (CID 11997828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).