(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C38H41N9O2 — CID 59237057

IUPAC(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCN1CCN([C@@H](C(=O)N2CCC[C@H]2c2nc3ccc(-c4cnc(-c5cccc6[nH]c([C@@H]7CCCN7)nc56)o4)cc3[nH]2)c2ccccc2)CC1
InChIInChI=1S/C38H41N9O2/c1-45-18-20-46(21-19-45)34(24-8-3-2-4-9-24)38(48)47-17-7-13-31(47)36-41-27-15-14-25(22-30(27)43-36)32-23-40-37(49-32)26-10-5-11-28-33(26)44-35(42-28)29-12-6-16-39-29/h2-5,8-11,14-15,22-23,29,31,34,39H,6-7,12-13,16-21H2,1H3,(H,41,43)(H,42,44)/t29-,31-,34+/m0/s1
InChIKeyXATICSIQMLECOS-JPQKPEMJSA-N
MW655.81 g/mol
LogP5.84
Rot. Bonds7

About (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 59237057) has the molecular formula C38H41N9O2 and a molecular weight of 655.81 g/mol. Its IUPAC name is (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID59237057
Molecular FormulaC38H41N9O2
Molecular Weight655.81 g/mol
Exact Mass655.34
IUPAC Name(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCN1CCN([C@@H](C(=O)N2CCC[C@H]2c2nc3ccc(-c4cnc(-c5cccc6[nH]c([C@@H]7CCCN7)nc56)o4)cc3[nH]2)c2ccccc2)CC1
InChIInChI=1S/C38H41N9O2/c1-45-18-20-46(21-19-45)34(24-8-3-2-4-9-24)38(48)47-17-7-13-31(47)36-41-27-15-14-25(22-30(27)43-36)32-23-40-37(49-32)26-10-5-11-28-33(26)44-35(42-28)29-12-6-16-39-29/h2-5,8-11,14-15,22-23,29,31,34,39H,6-7,12-13,16-21H2,1H3,(H,41,43)(H,42,44)/t29-,31-,34+/m0/s1
InChIKeyXATICSIQMLECOS-JPQKPEMJSA-N
XLogP5.84
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 59237057) is (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is CN1CCN([C@@H](C(=O)N2CCC[C@H]2c2nc3ccc(-c4cnc(-c5cccc6[nH]c([C@@H]7CCCN7)nc56)o4)cc3[nH]2)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is XATICSIQMLECOS-JPQKPEMJSA-N. The full InChI is InChI=1S/C38H41N9O2/c1-45-18-20-46(21-19-45)34(24-8-3-2-4-9-24)38(48)47-17-7-13-31(47)36-41-27-15-14-25(22-30(27)43-36)32-23-40-37(49-32)26-10-5-11-28-33(26)44-35(42-28)29-12-6-16-39-29/h2-5,8-11,14-15,22-23,29,31,34,39H,6-7,12-13,16-21H2,1H3,(H,41,43)(H,42,44)/t29-,31-,34+/m0/s1.
What are the key properties of (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 655.81 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59237057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).