(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

C27H34ClN7O — CID 58768061

IUPAC(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClN7O/c1-4-22-17-34(26-19(3)32-24(15-31-26)25-29-11-12-30-25)18(2)16-35(22)23-9-13-33(14-10-23)27(36)20-5-7-21(28)8-6-20/h5-8,11-12,15,18,22-23H,4,9-10,13-14,16-17H2,1-3H3,(H,29,30)/t18-,22+/m1/s1
InChIKeyPYJUYNXEXBHJIC-GCJKJVERSA-N
MW508.07 g/mol
LogP4.42
Rot. Bonds5

About (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 58768061) has the molecular formula C27H34ClN7O and a molecular weight of 508.07 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID58768061
Molecular FormulaC27H34ClN7O
Molecular Weight508.07 g/mol
Exact Mass507.25
IUPAC Name(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClN7O/c1-4-22-17-34(26-19(3)32-24(15-31-26)25-29-11-12-30-25)18(2)16-35(22)23-9-13-33(14-10-23)27(36)20-5-7-21(28)8-6-20/h5-8,11-12,15,18,22-23H,4,9-10,13-14,16-17H2,1-3H3,(H,29,30)/t18-,22+/m1/s1
InChIKeyPYJUYNXEXBHJIC-GCJKJVERSA-N
XLogP4.42
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.07
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 58768061) is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is PYJUYNXEXBHJIC-GCJKJVERSA-N. The full InChI is InChI=1S/C27H34ClN7O/c1-4-22-17-34(26-19(3)32-24(15-31-26)25-29-11-12-30-25)18(2)16-35(22)23-9-13-33(14-10-23)27(36)20-5-7-21(28)8-6-20/h5-8,11-12,15,18,22-23H,4,9-10,13-14,16-17H2,1-3H3,(H,29,30)/t18-,22+/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 508.07 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58768061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).