methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate

C27H38ClN7O3 — CID 88978264

About methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate

methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate (PubChem CID 88978264) has the molecular formula C27H38ClN7O3 and a molecular weight of 544.10 g/mol. Its IUPAC name is methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate
• PubChem CID: 88978264
• Molecular Formula: C27H38ClN7O3
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.27
• IUPAC Name: methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCC(=O)OC)nc2Cl)CCN1C1CCN(Cc2ccc(C)cc2)CC1
• InChI: InChI=1S/C27H38ClN7O3/c1-4-20-17-34(26-24(28)31-23(25(29)32-26)27(37)30-15-22(36)38-3)13-14-35(20)21-9-11-33(12-10-21)16-19-7-5-18(2)6-8-19/h5-8,20-21H,4,9-17H2,1-3H3,(H2,29,32)(H,30,37)/t20-/m0/s1
• InChIKey: ZGQBMXCWMTUQNC-FQEVSTJZSA-N
• XLogP: 2.49
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate (CID 88978264) is methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate is CC[C@H]1CN(c2nc(N)c(C(=O)NCC(=O)OC)nc2Cl)CCN1C1CCN(Cc2ccc(C)cc2)CC1.

What is the InChIKey of methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate?

The InChIKey is ZGQBMXCWMTUQNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38ClN7O3/c1-4-20-17-34(26-24(28)31-23(25(29)32-26)27(37)30-15-22(36)38-3)13-14-35(20)21-9-11-33(12-10-21)16-19-7-5-18(2)6-8-19/h5-8,20-21H,4,9-17H2,1-3H3,(H2,29,32)(H,30,37)/t20-/m0/s1.

What are the key properties of methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate?

methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate has a molecular weight of 544.10 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate is sourced from PubChem (CID 88978264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).