3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide

C27H35Cl2N7O3 — CID 58830232

About 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide (PubChem CID 58830232) has the molecular formula C27H35Cl2N7O3 and a molecular weight of 576.53 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide
• PubChem CID: 58830232
• Molecular Formula: C27H35Cl2N7O3
• Molecular Weight: 576.53 g/mol
• Exact Mass: 575.22
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)N[C@H]3CCOC3=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H35Cl2N7O3/c1-2-19-16-35(25-23(29)32-22(24(30)33-25)26(37)31-21-9-14-39-27(21)38)12-13-36(19)20-7-10-34(11-8-20)15-17-3-5-18(28)6-4-17/h3-6,19-21H,2,7-16H2,1H3,(H2,30,33)(H,31,37)/t19-,21-/m0/s1
• InChIKey: HNAUCPSFAYLXKV-FPOVZHCZSA-N
• XLogP: 2.98
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide (CID 58830232) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)N[C@H]3CCOC3=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide?

The InChIKey is HNAUCPSFAYLXKV-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H35Cl2N7O3/c1-2-19-16-35(25-23(29)32-22(24(30)33-25)26(37)31-21-9-14-39-27(21)38)12-13-36(19)20-7-10-34(11-8-20)15-17-3-5-18(28)6-4-17/h3-6,19-21H,2,7-16H2,1H3,(H2,30,33)(H,31,37)/t19-,21-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide has a molecular weight of 576.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58830232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).